(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C25H32N2O5S — CID 3075206

IUPAC(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C25H32N2O5S/c1-3-4-15-32-20-12-10-19(11-13-20)23(28)27-22(17-18-8-6-5-7-9-18)24(29)26-21(25(30)31)14-16-33-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22-/m0/s1
InChIKeyRNTQOGGYJIBDES-VXKWHMMOSA-N
MW472.61 g/mol
LogP3.53
Rot. Bonds14

About (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 3075206) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID3075206
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C25H32N2O5S/c1-3-4-15-32-20-12-10-19(11-13-20)23(28)27-22(17-18-8-6-5-7-9-18)24(29)26-21(25(30)31)14-16-33-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22-/m0/s1
InChIKeyRNTQOGGYJIBDES-VXKWHMMOSA-N
XLogP3.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 3075206) is (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CCCCOc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RNTQOGGYJIBDES-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-3-4-15-32-20-12-10-19(11-13-20)23(28)27-22(17-18-8-6-5-7-9-18)24(29)26-21(25(30)31)14-16-33-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 472.61 g/mol, XLogP of 3.53, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[(4-butoxybenzoyl)amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3075206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).