2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid

C17H21N4O6P — CID 135336769

IUPAC2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid
SMILESNc1ccn(C[C@H]2COP(=O)(NC(Cc3ccccc3)C(=O)O)CO2)c(=O)n1
InChIInChI=1S/C17H21N4O6P/c18-15-6-7-21(17(24)19-15)9-13-10-27-28(25,11-26-13)20-14(16(22)23)8-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,20,25)(H,22,23)(H2,18,19,24)/t13-,14?,28?/m0/s1
InChIKeyFYYHAAABJVCYCR-LYVUMBSWSA-N
MW408.35 g/mol
LogP0.68
Rot. Bonds7

About 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid

2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 135336769) has the molecular formula C17H21N4O6P and a molecular weight of 408.35 g/mol. Its IUPAC name is 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid
PubChem CID135336769
Molecular FormulaC17H21N4O6P
Molecular Weight408.35 g/mol
Exact Mass408.12
IUPAC Name2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid
SMILESNc1ccn(C[C@H]2COP(=O)(NC(Cc3ccccc3)C(=O)O)CO2)c(=O)n1
InChIInChI=1S/C17H21N4O6P/c18-15-6-7-21(17(24)19-15)9-13-10-27-28(25,11-26-13)20-14(16(22)23)8-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,20,25)(H,22,23)(H2,18,19,24)/t13-,14?,28?/m0/s1
InChIKeyFYYHAAABJVCYCR-LYVUMBSWSA-N
XLogP0.68
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-3-[4-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]-1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 87404220
2-[[(5R)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]oxy]ethyl 2-amino-3-methylbutanoate
CID 16659103
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-4-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-4-oxobutanoic acid
CID 101202248
2-(4-amino-2-oxopyrimidin-1-yl)-3-oxo-3-phenylmethoxypropanoic acid
CID 22737589
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-[(2-methyloxolan-3-yl)carbamoylamino]-3-phenylpropanoic acid
CID 82728421
(2S)-2-[(2-oxooxolan-3-yl)amino]-3-phenylpropanoic acid
CID 18635454
2-[[2-[[2-(4-tert-butyl-2-oxopyrimidin-1-yl)acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 90182087
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
3-phenyl-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
CID 15696726

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid (CID 135336769) is 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid is Nc1ccn(C[C@H]2COP(=O)(NC(Cc3ccccc3)C(=O)O)CO2)c(=O)n1.
What is the InChIKey of 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is FYYHAAABJVCYCR-LYVUMBSWSA-N. The full InChI is InChI=1S/C17H21N4O6P/c18-15-6-7-21(17(24)19-15)9-13-10-27-28(25,11-26-13)20-14(16(22)23)8-12-4-2-1-3-5-12/h1-7,13-14H,8-11H2,(H,20,25)(H,22,23)(H2,18,19,24)/t13-,14?,28?/m0/s1.
What are the key properties of 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid?
2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 408.35 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135336769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).