(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid

C22H33N2O8P — CID 67579641

IUPAC(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
SMILESC[C@](CC(CCCC1CCCCC1)NC(=O)c1ccc(OP(=O)(O)O)cc1)(C(N)=O)C(=O)O
InChIInChI=1S/C22H33N2O8P/c1-22(20(23)26,21(27)28)14-17(9-5-8-15-6-3-2-4-7-15)24-19(25)16-10-12-18(13-11-16)32-33(29,30)31/h10-13,15,17H,2-9,14H2,1H3,(H2,23,26)(H,24,25)(H,27,28)(H2,29,30,31)/t17?,22-/m0/s1
InChIKeyXLRAGKGFANJPEB-UGNFMNBCSA-N
MW484.49 g/mol
LogP2.97
Rot. Bonds12

About (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid

(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid (PubChem CID 67579641) has the molecular formula C22H33N2O8P and a molecular weight of 484.49 g/mol. Its IUPAC name is (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
PubChem CID67579641
Molecular FormulaC22H33N2O8P
Molecular Weight484.49 g/mol
Exact Mass484.20
IUPAC Name(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid
SMILESC[C@](CC(CCCC1CCCCC1)NC(=O)c1ccc(OP(=O)(O)O)cc1)(C(N)=O)C(=O)O
InChIInChI=1S/C22H33N2O8P/c1-22(20(23)26,21(27)28)14-17(9-5-8-15-6-3-2-4-7-15)24-19(25)16-10-12-18(13-11-16)32-33(29,30)31/h10-13,15,17H,2-9,14H2,1H3,(H2,23,26)(H,24,25)(H,27,28)(H2,29,30,31)/t17?,22-/m0/s1
InChIKeyXLRAGKGFANJPEB-UGNFMNBCSA-N
XLogP2.97
TPSA176.25 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
The IUPAC name of (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid (CID 67579641) is (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid.
What is the SMILES notation for (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
The canonical SMILES for (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid is C[C@](CC(CCCC1CCCCC1)NC(=O)c1ccc(OP(=O)(O)O)cc1)(C(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
The InChIKey is XLRAGKGFANJPEB-UGNFMNBCSA-N. The full InChI is InChI=1S/C22H33N2O8P/c1-22(20(23)26,21(27)28)14-17(9-5-8-15-6-3-2-4-7-15)24-19(25)16-10-12-18(13-11-16)32-33(29,30)31/h10-13,15,17H,2-9,14H2,1H3,(H2,23,26)(H,24,25)(H,27,28)(H2,29,30,31)/t17?,22-/m0/s1.
What are the key properties of (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid?
(2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid has a molecular weight of 484.49 g/mol, XLogP of 2.97, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-carbamoyl-7-cyclohexyl-2-methyl-4-[(4-phosphonooxybenzoyl)amino]heptanoic acid is sourced from PubChem (CID 67579641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).