(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

C22H26N2O5S — CID 3008149

IUPAC(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1
InChIKeyVXEXZNQIPZLQBX-OALUTQOASA-N
MW430.53 g/mol
LogP2.85
Rot. Bonds11

About (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (PubChem CID 3008149) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
PubChem CID3008149
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1
InChIKeyVXEXZNQIPZLQBX-OALUTQOASA-N
XLogP2.85
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 107751
Metenkefalin
CID 443363
Ecadotril
CID 60561
Mdl-28170
CID 72430
Mdl 201053
CID 122019
N-Formyl-L-methionyl-L-leucyl-L-phenylalanine
CID 443295
Irt-102
CID 42785
Benzyloxycarbonyl-L-phenylalanine
CID 70878
Dexecadotril
CID 3086546
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
Tl-3-093
CID 444425
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid (CID 3008149) is (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
The InChIKey is VXEXZNQIPZLQBX-OALUTQOASA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid has a molecular weight of 430.53 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 3008149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).