(2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid

C37H41N3O10S — CID 160683093

IUPAC(2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC2(C(=O)[C@@H]3CCCN3)C=CC(Oc3ccccc3C(=O)O)=CC2)C(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O8S.C9H11NO2/c1-18-8-10-20(11-9-18)39(36,37)30-23(27(34)35)17-28(25(31)22-6-4-16-29-22)14-12-19(13-15-28)38-24-7-3-2-5-21(24)26(32)33;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-3,5,7-14,22-23,29-30H,4,6,15-17H2,1H3,(H,32,33)(H,34,35);1-5,8H,6,10H2,(H,11,12)/t22-,23-,28?;8-/m00/s1
InChIKeyROKGGGMPYLKJHD-BHKBCCOBSA-N
MW719.81 g/mol
LogP3.69
Rot. Bonds14

About (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid

(2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid (PubChem CID 160683093) has the molecular formula C37H41N3O10S and a molecular weight of 719.81 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid
PubChem CID160683093
Molecular FormulaC37H41N3O10S
Molecular Weight719.81 g/mol
Exact Mass719.25
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC2(C(=O)[C@@H]3CCCN3)C=CC(Oc3ccccc3C(=O)O)=CC2)C(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C28H30N2O8S.C9H11NO2/c1-18-8-10-20(11-9-18)39(36,37)30-23(27(34)35)17-28(25(31)22-6-4-16-29-22)14-12-19(13-15-28)38-24-7-3-2-5-21(24)26(32)33;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-3,5,7-14,22-23,29-30H,4,6,15-17H2,1H3,(H,32,33)(H,34,35);1-5,8H,6,10H2,(H,11,12)/t22-,23-,28?;8-/m00/s1
InChIKeyROKGGGMPYLKJHD-BHKBCCOBSA-N
XLogP3.69
TPSA222.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfonylamino]-3-[1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
CID 149251405
2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 149251397
(2S)-2-[(3,4-difluorophenyl)sulfonylamino]-3-[4-(dimethylcarbamoyloxy)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]propanoic acid
CID 149149322
3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 154199923
[(2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-(4-phenylbutylamino)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 90824450
3-[4-[3-(4-ethoxycarbonylphenoxy)prop-1-ynyl]phenyl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanoic acid;3-[4-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 157098670
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
[(2S)-3-[4-[acetyl(methyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57211585
[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 57231371
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
[(2S)-3-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]propanoyl] (2S)-pyrrolidine-2-carboxylate
CID 91236701

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid (CID 160683093) is (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid is Cc1ccc(S(=O)(=O)N[C@@H](CC2(C(=O)[C@@H]3CCCN3)C=CC(Oc3ccccc3C(=O)O)=CC2)C(=O)O)cc1.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid?
The InChIKey is ROKGGGMPYLKJHD-BHKBCCOBSA-N. The full InChI is InChI=1S/C28H30N2O8S.C9H11NO2/c1-18-8-10-20(11-9-18)39(36,37)30-23(27(34)35)17-28(25(31)22-6-4-16-29-22)14-12-19(13-15-28)38-24-7-3-2-5-21(24)26(32)33;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-3,5,7-14,22-23,29-30H,4,6,15-17H2,1H3,(H,32,33)(H,34,35);1-5,8H,6,10H2,(H,11,12)/t22-,23-,28?;8-/m00/s1.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid?
(2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid has a molecular weight of 719.81 g/mol, XLogP of 3.69, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;2-[4-[(2S)-2-carboxy-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-1,5-dien-1-yl]oxybenzoic acid is sourced from PubChem (CID 160683093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).