(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid

C18H27N3O7S — CID 11812029

IUPAC(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H27N3O7S/c1-4-28-18(25)21-14(16(22)20-15(17(23)24)9-11(2)3)10-12-5-7-13(8-6-12)29(19,26)27/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)(H2,19,26,27)/t14-,15-/m0/s1
InChIKeyRDVRKVWSZCMVPJ-GJZGRUSLSA-N
MW429.50 g/mol
LogP0.61
Rot. Bonds10

About (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 11812029) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID11812029
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C18H27N3O7S/c1-4-28-18(25)21-14(16(22)20-15(17(23)24)9-11(2)3)10-12-5-7-13(8-6-12)29(19,26)27/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)(H2,19,26,27)/t14-,15-/m0/s1
InChIKeyRDVRKVWSZCMVPJ-GJZGRUSLSA-N
XLogP0.61
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18296809
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18296869
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
(2S)-3-(4-bromophenyl)-2-(ethoxycarbonylamino)propanoic acid
CID 174659281
CID 67335724
CID 67335724
4-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]pentanoic acid
CID 5207855
ethyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoate
CID 15513883
(2S)-2-(ethoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid;hydrochloride
CID 174493268
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 22701711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 11812029) is (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid is CCOC(=O)N[C@@H](Cc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RDVRKVWSZCMVPJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-4-28-18(25)21-14(16(22)20-15(17(23)24)9-11(2)3)10-12-5-7-13(8-6-12)29(19,26)27/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)(H2,19,26,27)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 429.50 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-(4-sulfamoylphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11812029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).