2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid

C31H38N3O8P — CID 11979179

IUPAC2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
SMILESCC(C)C(NC(=O)C(CCc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(CN)c1
InChIInChI=1S/C31H38N3O8P/c1-21(2)29(43(39,40)42-27(30(36)37)25-15-9-14-24(18-25)19-32)34-28(35)26(17-16-22-10-5-3-6-11-22)33-31(38)41-20-23-12-7-4-8-13-23/h3-15,18,21,26-27,29H,16-17,19-20,32H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)(H,39,40)
InChIKeyDDGNMZJUNRKLOT-UHFFFAOYSA-N
MW611.63 g/mol
LogP4.50
Rot. Bonds15

About 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid

2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid (PubChem CID 11979179) has the molecular formula C31H38N3O8P and a molecular weight of 611.63 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
PubChem CID11979179
Molecular FormulaC31H38N3O8P
Molecular Weight611.63 g/mol
Exact Mass611.24
IUPAC Name2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid
SMILESCC(C)C(NC(=O)C(CCc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(CN)c1
InChIInChI=1S/C31H38N3O8P/c1-21(2)29(43(39,40)42-27(30(36)37)25-15-9-14-24(18-25)19-32)34-28(35)26(17-16-22-10-5-3-6-11-22)33-31(38)41-20-23-12-7-4-8-13-23/h3-15,18,21,26-27,29H,16-17,19-20,32H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)(H,39,40)
InChIKeyDDGNMZJUNRKLOT-UHFFFAOYSA-N
XLogP4.50
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.63
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid with MolForge

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Related Compounds

[2-methoxy-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoethoxy]-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 87375945
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[2-methyl-1-(3-phenylpropanoylamino)propyl]phosphoryl]oxyacetic acid
CID 10310938
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
2-[3-(diaminomethylideneamino)phenyl]-2-[hydroxy-[3-methyl-1-(phenylmethoxycarbonylamino)butyl]phosphoryl]oxyacetic acid
CID 10195795
(2S)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7010615
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
benzyl N-(1-chloro-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929890
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid (CID 11979179) is 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid is CC(C)C(NC(=O)C(CCc1ccccc1)NC(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(CN)c1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid?
The InChIKey is DDGNMZJUNRKLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N3O8P/c1-21(2)29(43(39,40)42-27(30(36)37)25-15-9-14-24(18-25)19-32)34-28(35)26(17-16-22-10-5-3-6-11-22)33-31(38)41-20-23-12-7-4-8-13-23/h3-15,18,21,26-27,29H,16-17,19-20,32H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)(H,39,40).
What are the key properties of 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid?
2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid has a molecular weight of 611.63 g/mol, XLogP of 4.50, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-2-[hydroxy-[2-methyl-1-[[4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phosphoryl]oxyacetic acid is sourced from PubChem (CID 11979179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).