(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid

C18H27N3O8S — CID 20649417

IUPAC(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C18H27N3O8S/c1-4-5-6-12(18(24)25)20-17(23)13(10-16(19)22)21-30(26,27)11-7-8-14(28-2)15(9-11)29-3/h7-9,12-13,21H,4-6,10H2,1-3H3,(H2,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1
InChIKeyGOSZQIDBFLFIFA-STQMWFEESA-N
MW445.49 g/mol
LogP-0.01
Rot. Bonds13

About (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 20649417) has the molecular formula C18H27N3O8S and a molecular weight of 445.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
PubChem CID20649417
Molecular FormulaC18H27N3O8S
Molecular Weight445.49 g/mol
Exact Mass445.15
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C18H27N3O8S/c1-4-5-6-12(18(24)25)20-17(23)13(10-16(19)22)21-30(26,27)11-7-8-14(28-2)15(9-11)29-3/h7-9,12-13,21H,4-6,10H2,1-3H3,(H2,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1
InChIKeyGOSZQIDBFLFIFA-STQMWFEESA-N
XLogP-0.01
TPSA174.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid with MolForge

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Related Compounds

(2S)-6-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]hexanoic acid
CID 69227886
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]-3-phenylpropanamide
CID 28538642
2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]hexanoic acid
CID 110496366
diethyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]pentanedioate
CID 6735010
2-[[4-(difluoromethoxy)-3-fluorophenyl]sulfonylamino]hexanoic acid
CID 120606777
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870729
(2S)-2-[(5-bromo-2-methoxyphenyl)sulfonylamino]hexanoic acid
CID 104934669
(2S)-4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61142085
4-amino-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43092547
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
2-[[2-[(3,5-dichlorophenyl)sulfonylamino]-3-phenylpropanoyl]amino]hexanoic acid
CID 20610235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid (CID 20649417) is (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)[C@H](CC(N)=O)NS(=O)(=O)c1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid?
The InChIKey is GOSZQIDBFLFIFA-STQMWFEESA-N. The full InChI is InChI=1S/C18H27N3O8S/c1-4-5-6-12(18(24)25)20-17(23)13(10-16(19)22)21-30(26,27)11-7-8-14(28-2)15(9-11)29-3/h7-9,12-13,21H,4-6,10H2,1-3H3,(H2,19,22)(H,20,23)(H,24,25)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 445.49 g/mol, XLogP of -0.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 20649417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).