(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid

C15H23FN3O5P — CID 177135902

IUPAC(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid
SMILESCN(C)P(=O)(F)Oc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H23FN3O5P/c1-19(2)25(16,23)24-12-8-6-11(7-9-12)14(20)18-10-4-3-5-13(17)15(21)22/h6-9,13H,3-5,10,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,25?/m0/s1
InChIKeyFYKJPQFVTKUXPA-GLLGCSJKSA-N
MW375.34 g/mol
LogP2.02
Rot. Bonds10

About (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid

(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid (PubChem CID 177135902) has the molecular formula C15H23FN3O5P and a molecular weight of 375.34 g/mol. Its IUPAC name is (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid
PubChem CID177135902
Molecular FormulaC15H23FN3O5P
Molecular Weight375.34 g/mol
Exact Mass375.14
IUPAC Name(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid
SMILESCN(C)P(=O)(F)Oc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H23FN3O5P/c1-19(2)25(16,23)24-12-8-6-11(7-9-12)14(20)18-10-4-3-5-13(17)15(21)22/h6-9,13H,3-5,10,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,25?/m0/s1
InChIKeyFYKJPQFVTKUXPA-GLLGCSJKSA-N
XLogP2.02
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.02
H-Bond Donors ≤ 53
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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Related Compounds

(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708
2-[[2-amino-6-[(4-fluorobenzoyl)amino]hexanoyl]-methylamino]acetic acid
CID 10042800
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10091120
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-4-methylpentanoic acid
CID 11741296
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
N-[(5S)-5,6-diamino-6-oxohexyl]benzamide;ethane;methoxyethane
CID 90715248
N-(5-amino-6-oxoheptyl)-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide
CID 118351632
4-(difluoromethoxy)-N-[3-(dimethylamino)propyl]benzamide
CID 14959961
2-amino-6-(2-oxopropanoylamino)hexanoic acid
CID 59658344
(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid (CID 177135902) is (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid is CN(C)P(=O)(F)Oc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid?
The InChIKey is FYKJPQFVTKUXPA-GLLGCSJKSA-N. The full InChI is InChI=1S/C15H23FN3O5P/c1-19(2)25(16,23)24-12-8-6-11(7-9-12)14(20)18-10-4-3-5-13(17)15(21)22/h6-9,13H,3-5,10,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,25?/m0/s1.
What are the key properties of (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid?
(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid has a molecular weight of 375.34 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid is sourced from PubChem (CID 177135902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).