(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C23H33N3O7S — CID 118753105

IUPAC(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C23H33N3O7S/c1-13(2)10-15-4-6-16(7-5-15)14(3)23(33)34-12-18(21(30)25-11-20(28)29)26-19(27)9-8-17(24)22(31)32/h4-7,13-14,17-18H,8-12,24H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t14?,17-,18-/m0/s1
InChIKeyBHSHMRUIHMITQB-UNWPMLMHSA-N
MW495.60 g/mol
LogP1.13
Rot. Bonds14

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 118753105) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID118753105
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Name(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C23H33N3O7S/c1-13(2)10-15-4-6-16(7-5-15)14(3)23(33)34-12-18(21(30)25-11-20(28)29)26-19(27)9-8-17(24)22(31)32/h4-7,13-14,17-18H,8-12,24H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t14?,17-,18-/m0/s1
InChIKeyBHSHMRUIHMITQB-UNWPMLMHSA-N
XLogP1.13
TPSA175.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 118753105) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(C)Cc1ccc(C(C)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BHSHMRUIHMITQB-UNWPMLMHSA-N. The full InChI is InChI=1S/C23H33N3O7S/c1-13(2)10-15-4-6-16(7-5-15)14(3)23(33)34-12-18(21(30)25-11-20(28)29)26-19(27)9-8-17(24)22(31)32/h4-7,13-14,17-18H,8-12,24H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t14?,17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 495.60 g/mol, XLogP of 1.13, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[4-(2-methylpropyl)phenyl]propanoylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118753105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).