(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid

C24H29NO4S — CID 139831324

IUPAC(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid
SMILESCC(=O)SC[C@H](CCCCCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C24H29NO4S/c1-18(26)30-17-21(16-10-3-7-13-19-11-5-2-6-12-19)23(27)25-22(24(28)29)20-14-8-4-9-15-20/h2,4-6,8-9,11-12,14-15,21-22H,3,7,10,13,16-17H2,1H3,(H,25,27)(H,28,29)/t21-,22+/m0/s1
InChIKeyZPEHFWGVOZJEJC-FCHUYYIVSA-N
MW427.57 g/mol
LogP4.63
Rot. Bonds12

About (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid

(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid (PubChem CID 139831324) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid
PubChem CID139831324
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid
SMILESCC(=O)SC[C@H](CCCCCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C24H29NO4S/c1-18(26)30-17-21(16-10-3-7-13-19-11-5-2-6-12-19)23(27)25-22(24(28)29)20-14-8-4-9-15-20/h2,4-6,8-9,11-12,14-15,21-22H,3,7,10,13,16-17H2,1H3,(H,25,27)(H,28,29)/t21-,22+/m0/s1
InChIKeyZPEHFWGVOZJEJC-FCHUYYIVSA-N
XLogP4.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(acetylsulfanylmethyl)-5-phenylpentanoyl]amino]ethanesulfonic acid
CID 15120760
(2S)-2-(2-ethylhexanoylamino)-2-phenylacetic acid
CID 104896986
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
CID 22722879
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
ethyl (2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]amino]-4-methylsulfanylbutanoate
CID 10251085
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
2-(8-phenyloctyl)propanedioic acid
CID 20544236
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
S-(3-phenylpropyl) ethanethioate
CID 11008825
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
6-phenyl-2-(sulfanylmethyl)hexanoic acid
CID 10900700

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid (CID 139831324) is (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid is CC(=O)SC[C@H](CCCCCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid?
The InChIKey is ZPEHFWGVOZJEJC-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-18(26)30-17-21(16-10-3-7-13-19-11-5-2-6-12-19)23(27)25-22(24(28)29)20-14-8-4-9-15-20/h2,4-6,8-9,11-12,14-15,21-22H,3,7,10,13,16-17H2,1H3,(H,25,27)(H,28,29)/t21-,22+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid?
(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid has a molecular weight of 427.57 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 139831324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).