(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

C26H30FN3O8S — CID 57400090

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C26H30FN3O8S/c1-39-13-12-19(24(35)29-20(26(37)38)10-11-22(32)33)28-25(36)21(14-15-2-8-18(31)9-3-15)30-23(34)16-4-6-17(27)7-5-16/h2-9,19-21,31H,10-14H2,1H3,(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38)/t19-,20-,21-/m0/s1
InChIKeyUWBRCSRKDNGXKH-ACRUOGEOSA-N
MW563.60 g/mol
LogP1.54
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (PubChem CID 57400090) has the molecular formula C26H30FN3O8S and a molecular weight of 563.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
PubChem CID57400090
Molecular FormulaC26H30FN3O8S
Molecular Weight563.60 g/mol
Exact Mass563.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C26H30FN3O8S/c1-39-13-12-19(24(35)29-20(26(37)38)10-11-22(32)33)28-25(36)21(14-15-2-8-18(31)9-3-15)30-23(34)16-4-6-17(27)7-5-16/h2-9,19-21,31H,10-14H2,1H3,(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38)/t19-,20-,21-/m0/s1
InChIKeyUWBRCSRKDNGXKH-ACRUOGEOSA-N
XLogP1.54
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.60
LogP ≤ 51.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid (CID 57400090) is (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
The InChIKey is UWBRCSRKDNGXKH-ACRUOGEOSA-N. The full InChI is InChI=1S/C26H30FN3O8S/c1-39-13-12-19(24(35)29-20(26(37)38)10-11-22(32)33)28-25(36)21(14-15-2-8-18(31)9-3-15)30-23(34)16-4-6-17(27)7-5-16/h2-9,19-21,31H,10-14H2,1H3,(H,28,36)(H,29,35)(H,30,34)(H,32,33)(H,37,38)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid has a molecular weight of 563.60 g/mol, XLogP of 1.54, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 57400090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).