(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid

C25H28N6O6 — CID 10289224

IUPAC(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
SMILESO=C(NCCc1ccccc1)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C25H28N6O6/c32-21-15-18(37-14-13-28-24-26-10-4-11-27-24)7-8-19(21)22(33)30-16-20(23(34)35)31-25(36)29-12-9-17-5-2-1-3-6-17/h1-8,10-11,15,20,32H,9,12-14,16H2,(H,30,33)(H,34,35)(H,26,27,28)(H2,29,31,36)/t20-/m0/s1
InChIKeyPROZKRDQCNRNIN-FQEVSTJZSA-N
MW508.54 g/mol
LogP1.40
Rot. Bonds13

About (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid

(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid (PubChem CID 10289224) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
PubChem CID10289224
Molecular FormulaC25H28N6O6
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid
SMILESO=C(NCCc1ccccc1)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O
InChIInChI=1S/C25H28N6O6/c32-21-15-18(37-14-13-28-24-26-10-4-11-27-24)7-8-19(21)22(33)30-16-20(23(34)35)31-25(36)29-12-9-17-5-2-1-3-6-17/h1-8,10-11,15,20,32H,9,12-14,16H2,(H,30,33)(H,34,35)(H,26,27,28)(H2,29,31,36)/t20-/m0/s1
InChIKeyPROZKRDQCNRNIN-FQEVSTJZSA-N
XLogP1.40
TPSA174.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 51.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic 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

(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(pentylcarbamoylamino)propanoic acid
CID 70073451
(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10288753
(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10173873
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(octoxycarbonylamino)propanoic acid
CID 10289360
(2S)-2-[(2-bromophenyl)carbamoylamino]-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 10218453
(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
CID 10288314
(2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 54204255
2-(2,2-dimethylpropoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 18506521
2,4-dihydroxy-N-(2-phenylethyl)benzamide
CID 103600168
(2S)-2-[(2-bromobenzoyl)amino]-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]propanoic acid
CID 57040700
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 57324101
(2S)-3-[[4-[2-(diaminomethylideneamino)ethoxy]-2-hydroxybenzoyl]amino]-2-(3-phenylprop-2-enoylamino)propanoic acid
CID 91439182

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid (CID 10289224) is (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid is O=C(NCCc1ccccc1)N[C@@H](CNC(=O)c1ccc(OCCNc2ncccn2)cc1O)C(=O)O.
What is the InChIKey of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid?
The InChIKey is PROZKRDQCNRNIN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O6/c32-21-15-18(37-14-13-28-24-26-10-4-11-27-24)7-8-19(21)22(33)30-16-20(23(34)35)31-25(36)29-12-9-17-5-2-1-3-6-17/h1-8,10-11,15,20,32H,9,12-14,16H2,(H,30,33)(H,34,35)(H,26,27,28)(H2,29,31,36)/t20-/m0/s1.
What are the key properties of (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid?
(2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid has a molecular weight of 508.54 g/mol, XLogP of 1.40, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-hydroxy-4-[2-(pyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(2-phenylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 10289224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).