2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid

C15H21FN3O6P — CID 144706987

IUPAC2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid
SMILESCNP(O)OCCNC(=O)CCC(NC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H21FN3O6P/c1-17-26(24)25-9-8-18-13(20)7-6-12(15(22)23)19-14(21)10-2-4-11(16)5-3-10/h2-5,12,17,24H,6-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyUAOZKMQKTNWBIB-UHFFFAOYSA-N
MW389.32 g/mol
LogP0.36
Rot. Bonds11

About 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid

2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid (PubChem CID 144706987) has the molecular formula C15H21FN3O6P and a molecular weight of 389.32 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid
PubChem CID144706987
Molecular FormulaC15H21FN3O6P
Molecular Weight389.32 g/mol
Exact Mass389.12
IUPAC Name2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid
SMILESCNP(O)OCCNC(=O)CCC(NC(=O)c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C15H21FN3O6P/c1-17-26(24)25-9-8-18-13(20)7-6-12(15(22)23)19-14(21)10-2-4-11(16)5-3-10/h2-5,12,17,24H,6-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyUAOZKMQKTNWBIB-UHFFFAOYSA-N
XLogP0.36
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]hexanoic acid
CID 120614023
(2S)-5-methoxy-2-[[4-(methylamino)benzoyl]amino]-5-oxopentanoic acid
CID 125473444
(2S)-2-[(4-fluorobenzoyl)amino]-N-(3-propan-2-yloxypropyl)pentanediamide
CID 7958838
(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 143937280
5-[(4-fluorobenzoyl)amino]-2-methyl-6-morpholin-4-yl-6-oxohexanoic acid
CID 174790333
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid?
The IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid (CID 144706987) is 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid is CNP(O)OCCNC(=O)CCC(NC(=O)c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid?
The InChIKey is UAOZKMQKTNWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN3O6P/c1-17-26(24)25-9-8-18-13(20)7-6-12(15(22)23)19-14(21)10-2-4-11(16)5-3-10/h2-5,12,17,24H,6-9H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid?
2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid has a molecular weight of 389.32 g/mol, XLogP of 0.36, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorobenzoyl)amino]-5-[2-[hydroxy(methylamino)phosphanyl]oxyethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 144706987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).