(2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C19H23N5O4 — CID 70099091

IUPAC(2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1ccc(N2CCCCC2Nc2ncccn2)cc1
InChIInChI=1S/C19H23N5O4/c25-15(18(27)28)12-22-17(26)13-5-7-14(8-6-13)24-11-2-1-4-16(24)23-19-20-9-3-10-21-19/h3,5-10,15-16,25H,1-2,4,11-12H2,(H,22,26)(H,27,28)(H,20,21,23)/t15-,16?/m0/s1
InChIKeyKMCYJYVDPSYKPF-VYRBHSGPSA-N
MW385.42 g/mol
LogP1.08
Rot. Bonds7

About (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

(2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 70099091) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID70099091
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name(2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](O)C(=O)O)c1ccc(N2CCCCC2Nc2ncccn2)cc1
InChIInChI=1S/C19H23N5O4/c25-15(18(27)28)12-22-17(26)13-5-7-14(8-6-13)24-11-2-1-4-16(24)23-19-20-9-3-10-21-19/h3,5-10,15-16,25H,1-2,4,11-12H2,(H,22,26)(H,27,28)(H,20,21,23)/t15-,16?/m0/s1
InChIKeyKMCYJYVDPSYKPF-VYRBHSGPSA-N
XLogP1.08
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]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)-2-(benzenesulfonamido)-3-[[4-[3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 70100608
tert-butyl (2S)-2-(phenylmethoxycarbonylamino)-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 91410448
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
(2S)-2-hydroxy-3-[(3-hydroxypyridine-2-carbonyl)amino]propanoic acid
CID 107833697
4-(2-oxopyrrolidin-1-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 51081174
benzenesulfonyl 2-amino-2-methyl-3-[[4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
CID 174367600
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
CID 107833075
2-[(2R)-2-methylpiperidin-1-yl]-N-[2-(pyrimidin-2-ylamino)ethyl]pyridine-4-carboxamide
CID 95313062
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
(2S)-2-hydroxy-3-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 107838022
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 110406768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 70099091) is (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is O=C(NC[C@H](O)C(=O)O)c1ccc(N2CCCCC2Nc2ncccn2)cc1.
What is the InChIKey of (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is KMCYJYVDPSYKPF-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H23N5O4/c25-15(18(27)28)12-22-17(26)13-5-7-14(8-6-13)24-11-2-1-4-16(24)23-19-20-9-3-10-21-19/h3,5-10,15-16,25H,1-2,4,11-12H2,(H,22,26)(H,27,28)(H,20,21,23)/t15-,16?/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[4-[2-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70099091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).