(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid

C24H29NO4S2 — CID 87879064

IUPAC(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid
SMILESCC(C)C(S[C@@](C)(NC(=O)[C@H](C)CSC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H29NO4S2/c1-16(2)20(18-11-7-5-8-12-18)31-24(4,23(28)29)25-21(26)17(3)15-30-22(27)19-13-9-6-10-14-19/h5-14,16-17,20H,15H2,1-4H3,(H,25,26)(H,28,29)/t17-,20?,24-/m1/s1
InChIKeyDTAGKZWXHAZIBV-VLDIMPENSA-N
MW459.63 g/mol
LogP5.24
Rot. Bonds10

About (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid

(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid (PubChem CID 87879064) has the molecular formula C24H29NO4S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid
PubChem CID87879064
Molecular FormulaC24H29NO4S2
Molecular Weight459.63 g/mol
Exact Mass459.15
IUPAC Name(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid
SMILESCC(C)C(S[C@@](C)(NC(=O)[C@H](C)CSC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C24H29NO4S2/c1-16(2)20(18-11-7-5-8-12-18)31-24(4,23(28)29)25-21(26)17(3)15-30-22(27)19-13-9-6-10-14-19/h5-14,16-17,20H,15H2,1-4H3,(H,25,26)(H,28,29)/t17-,20?,24-/m1/s1
InChIKeyDTAGKZWXHAZIBV-VLDIMPENSA-N
XLogP5.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[1-(4-tert-butylphenyl)ethylsulfanyl]propanoic acid
CID 57185287
S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 152760802
S-[2-(dimethylamino)propyl] benzenecarbothioate
CID 121014742
(2S)-2-[2,3-bis(benzoylsulfanyl)propanoylamino]-2-phenylacetic acid
CID 18596168
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-3-[2-(4-cyclohexylphenyl)propan-2-ylsulfanyl]propanoic acid
CID 87879082
(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid
CID 67589540
(2S)-2-[[(2R)-2,3-bis(benzoylsulfanyl)propanoyl]amino]-3-methylbutanoic acid
CID 54176724
methyl 2-[[(2R)-2-amino-3-benzoylsulfanylpropanoyl]amino]acetate;hydrochloride
CID 131876714
S-(3-methylbutyl) benzenecarbothioate
CID 23432719
methyl 2-methyl-3-(3-methylbenzoyl)sulfanylpropanoate
CID 54498196
(2S)-2-amino-5-[[(2R)-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2R)-3-benzoylsulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid;ethane
CID 145405368

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid (CID 87879064) is (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid is CC(C)C(S[C@@](C)(NC(=O)[C@H](C)CSC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid?
The InChIKey is DTAGKZWXHAZIBV-VLDIMPENSA-N. The full InChI is InChI=1S/C24H29NO4S2/c1-16(2)20(18-11-7-5-8-12-18)31-24(4,23(28)29)25-21(26)17(3)15-30-22(27)19-13-9-6-10-14-19/h5-14,16-17,20H,15H2,1-4H3,(H,25,26)(H,28,29)/t17-,20?,24-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid?
(2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid has a molecular weight of 459.63 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]amino]-2-(2-methyl-1-phenylpropyl)sulfanylpropanoic acid is sourced from PubChem (CID 87879064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).