(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid

C22H33N2O8P — CID 67579639

IUPAC(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)NCCCCC1CCCCC1
InChIInChI=1S/C22H33N2O8P/c25-20(26)14-13-19(22(28)23-15-5-4-8-16-6-2-1-3-7-16)24-21(27)17-9-11-18(12-10-17)32-33(29,30)31/h9-12,16,19H,1-8,13-15H2,(H,23,28)(H,24,27)(H,25,26)(H2,29,30,31)/t19-/m0/s1
InChIKeyLZVLSMBEDNWTEH-IBGZPJMESA-N
MW484.49 g/mol
LogP2.99
Rot. Bonds13

About (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid

(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid (PubChem CID 67579639) has the molecular formula C22H33N2O8P and a molecular weight of 484.49 g/mol. Its IUPAC name is (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid
PubChem CID67579639
Molecular FormulaC22H33N2O8P
Molecular Weight484.49 g/mol
Exact Mass484.20
IUPAC Name(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)NCCCCC1CCCCC1
InChIInChI=1S/C22H33N2O8P/c25-20(26)14-13-19(22(28)23-15-5-4-8-16-6-2-1-3-7-16)24-21(27)17-9-11-18(12-10-17)32-33(29,30)31/h9-12,16,19H,1-8,13-15H2,(H,23,28)(H,24,27)(H,25,26)(H2,29,30,31)/t19-/m0/s1
InChIKeyLZVLSMBEDNWTEH-IBGZPJMESA-N
XLogP2.99
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid?
The IUPAC name of (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid (CID 67579639) is (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid?
The canonical SMILES for (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc(OP(=O)(O)O)cc1)C(=O)NCCCCC1CCCCC1.
What is the InChIKey of (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid?
The InChIKey is LZVLSMBEDNWTEH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33N2O8P/c25-20(26)14-13-19(22(28)23-15-5-4-8-16-6-2-1-3-7-16)24-21(27)17-9-11-18(12-10-17)32-33(29,30)31/h9-12,16,19H,1-8,13-15H2,(H,23,28)(H,24,27)(H,25,26)(H2,29,30,31)/t19-/m0/s1.
What are the key properties of (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid?
(4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid has a molecular weight of 484.49 g/mol, XLogP of 2.99, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-cyclohexylbutylamino)-5-oxo-4-[(4-phosphonooxybenzoyl)amino]pentanoic acid is sourced from PubChem (CID 67579639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).