2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid

C20H31N2O5P — CID 54288376

IUPAC2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid
SMILESCCOP(=O)(CCCCc1ccccc1)N[C@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C20H31N2O5P/c1-2-27-28(26,15-9-7-12-17-10-4-3-5-11-17)21-18-13-6-8-14-22(20(18)25)16-19(23)24/h3-5,10-11,18H,2,6-9,12-16H2,1H3,(H,21,26)(H,23,24)/t18-,28?/m0/s1
InChIKeyRVTSBHPCWWOSRV-BVFFRPSBSA-N
MW410.45 g/mol
LogP3.29
Rot. Bonds11

About 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid

2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 54288376) has the molecular formula C20H31N2O5P and a molecular weight of 410.45 g/mol. Its IUPAC name is 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid
PubChem CID54288376
Molecular FormulaC20H31N2O5P
Molecular Weight410.45 g/mol
Exact Mass410.20
IUPAC Name2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid
SMILESCCOP(=O)(CCCCc1ccccc1)N[C@H]1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C20H31N2O5P/c1-2-27-28(26,15-9-7-12-17-10-4-3-5-11-17)21-18-13-6-8-14-22(20(18)25)16-19(23)24/h3-5,10-11,18H,2,6-9,12-16H2,1H3,(H,21,26)(H,23,24)/t18-,28?/m0/s1
InChIKeyRVTSBHPCWWOSRV-BVFFRPSBSA-N
XLogP3.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid
CID 54497698
benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
CID 22838114
2-[[1-(carboxymethyl)-2-oxoazocan-3-yl]amino]-4-phenylbutanoic acid
CID 23322524
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoazonan-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 23322742
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504
2-[2-oxo-3-(2-phenylethylsulfonylamino)piperidin-1-yl]acetic acid
CID 10688512
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate
CID 86739557
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
[[1-(carboxymethyl)-2-oxoazepan-3-yl]amino]-[(1S)-1-(2,2-dimethylpropanoyloxymethoxy)-4-phenylbutyl]-oxophosphanium
CID 70076228
2-[3-[[8-aminooctyl(hydroxy)phosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid
CID 70058120

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid (CID 54288376) is 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid is CCOP(=O)(CCCCc1ccccc1)N[C@H]1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is RVTSBHPCWWOSRV-BVFFRPSBSA-N. The full InChI is InChI=1S/C20H31N2O5P/c1-2-27-28(26,15-9-7-12-17-10-4-3-5-11-17)21-18-13-6-8-14-22(20(18)25)16-19(23)24/h3-5,10-11,18H,2,6-9,12-16H2,1H3,(H,21,26)(H,23,24)/t18-,28?/m0/s1.
What are the key properties of 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid?
2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 410.45 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 54288376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).