(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid

C23H32N4O8S — CID 11477989

IUPAC(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H32N4O8S/c1-36-10-8-16(25-20(31)15-3-2-9-24-15)21(32)26-17(12-19(29)30)22(33)27-18(23(34)35)11-13-4-6-14(28)7-5-13/h4-7,15-18,24,28H,2-3,8-12H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)/t15-,16-,17-,18-/m0/s1
InChIKeyDITVQDKFBHGLFR-XSLAGTTESA-N
MW524.60 g/mol
LogP-0.55
Rot. Bonds14

About (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid (PubChem CID 11477989) has the molecular formula C23H32N4O8S and a molecular weight of 524.60 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
PubChem CID11477989
Molecular FormulaC23H32N4O8S
Molecular Weight524.60 g/mol
Exact Mass524.19
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C23H32N4O8S/c1-36-10-8-16(25-20(31)15-3-2-9-24-15)21(32)26-17(12-19(29)30)22(33)27-18(23(34)35)11-13-4-6-14(28)7-5-13/h4-7,15-18,24,28H,2-3,8-12H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)/t15-,16-,17-,18-/m0/s1
InChIKeyDITVQDKFBHGLFR-XSLAGTTESA-N
XLogP-0.55
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 5-0.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10186985
(3S)-4-[[(2S)-4-amino-1-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 10205757
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
(2S)-3-hydroxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 145457544
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;hydrate
CID 71408310
5-(diaminomethylideneamino)-2-[[2-[[2-[[3-(4-hydroxyphenyl)-2-[[2-[[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 162800796
5-amino-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]-5-oxopentanoic acid
CID 18223642
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251668
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 19951448

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid (CID 11477989) is (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
The InChIKey is DITVQDKFBHGLFR-XSLAGTTESA-N. The full InChI is InChI=1S/C23H32N4O8S/c1-36-10-8-16(25-20(31)15-3-2-9-24-15)21(32)26-17(12-19(29)30)22(33)27-18(23(34)35)11-13-4-6-14(28)7-5-13/h4-7,15-18,24,28H,2-3,8-12H2,1H3,(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid has a molecular weight of 524.60 g/mol, XLogP of -0.55, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11477989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).