2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid

C18H34N3O7P — CID 87064740

IUPAC2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(N)CCC(=O)N(O)CCCP(=O)(O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H34N3O7P/c1-13(18(24)25)20-17(23)15(19)8-9-16(22)21(26)10-5-11-29(27,28)12-14-6-3-2-4-7-14/h13-15,26H,2-12,19H2,1H3,(H,20,23)(H,24,25)(H,27,28)
InChIKeySKGRVSQDUVFMAN-UHFFFAOYSA-N
MW435.46 g/mol
LogP1.14
Rot. Bonds12

About 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid

2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid (PubChem CID 87064740) has the molecular formula C18H34N3O7P and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid
PubChem CID87064740
Molecular FormulaC18H34N3O7P
Molecular Weight435.46 g/mol
Exact Mass435.21
IUPAC Name2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(N)CCC(=O)N(O)CCCP(=O)(O)CC1CCCCC1)C(=O)O
InChIInChI=1S/C18H34N3O7P/c1-13(18(24)25)20-17(23)15(19)8-9-16(22)21(26)10-5-11-29(27,28)12-14-6-3-2-4-7-14/h13-15,26H,2-12,19H2,1H3,(H,20,23)(H,24,25)(H,27,28)
InChIKeySKGRVSQDUVFMAN-UHFFFAOYSA-N
XLogP1.14
TPSA170.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 51.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2-amino-5-[[(2R)-3-[cyclohexylmethyl(hydroxy)phosphoryl]-2-hydroxypropyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 11647743
2-[2-[(2-amino-4-dimethylphosphorylbutanoyl)amino]propanoylamino]propanoic acid
CID 162820848
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
[(2R)-3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-2-hydroxypropyl]-(cyclohexylmethyl)phosphinic acid
CID 11661400
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2R)-2-[(3-cyclopentyl-2-methylpropanoyl)amino]propanoic acid
CID 103791111
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
[(2R,6S)-6-amino-2-hydroxy-5-oxoheptyl]-(cyclohexylmethyl)phosphinic acid
CID 159076279
4-amino-5-(2-cyclopentylethylamino)-5-oxopentanoic acid
CID 64887954
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683
2-[[5-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 18479282
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(S-methyl-N-phosphonosulfonimidoyl)butanoyl]amino]propanoyl]amino]propanoic acid
CID 162874256

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid (CID 87064740) is 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid is CC(NC(=O)C(N)CCC(=O)N(O)CCCP(=O)(O)CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid?
The InChIKey is SKGRVSQDUVFMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N3O7P/c1-13(18(24)25)20-17(23)15(19)8-9-16(22)21(26)10-5-11-29(27,28)12-14-6-3-2-4-7-14/h13-15,26H,2-12,19H2,1H3,(H,20,23)(H,24,25)(H,27,28).
What are the key properties of 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid?
2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid has a molecular weight of 435.46 g/mol, XLogP of 1.14, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-[3-[cyclohexylmethyl(hydroxy)phosphoryl]propyl-hydroxyamino]-5-oxopentanoyl]amino]propanoic acid is sourced from PubChem (CID 87064740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).