(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid

C8H10N4O4 — CID 174670374

IUPAC(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid
SMILESN[C@@H](CN(C(=O)O)c1ccncn1)C(=O)O
InChIInChI=1S/C8H10N4O4/c9-5(7(13)14)3-12(8(15)16)6-1-2-10-4-11-6/h1-2,4-5H,3,9H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyQQBPNLCEYDCQSO-YFKPBYRVSA-N
MW226.19 g/mol
LogP-0.63
Rot. Bonds4

About (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid

(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid (PubChem CID 174670374) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid
PubChem CID174670374
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Name(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid
SMILESN[C@@H](CN(C(=O)O)c1ccncn1)C(=O)O
InChIInChI=1S/C8H10N4O4/c9-5(7(13)14)3-12(8(15)16)6-1-2-10-4-11-6/h1-2,4-5H,3,9H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyQQBPNLCEYDCQSO-YFKPBYRVSA-N
XLogP-0.63
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid
CID 174670382
2-amino-4-[carboxy(pyrimidin-4-yl)amino]butanoic acid
CID 174670384
3-[carbamoyl(pyrimidin-4-yl)amino]propanoic acid
CID 96614711
2-amino-2-pyrimidin-4-ylacetic acid
CID 23132468
3-[methyl(pyrimidin-4-yl)amino]butanoic acid
CID 83619967
1-[2-(dimethylamino)ethyl]-3,3-dimethyl-1-pyrimidin-4-ylurea
CID 23349868
2-amino-4-[methyl(pyridin-4-ylmethyl)amino]-4-oxobutanoic acid
CID 115181125
(2R)-2-amino-3-(N-pyrimidin-2-ylanilino)propanoic acid
CID 142764632
1-[methyl(pyrimidin-4-yl)amino]propan-2-ol
CID 62332971
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
(2S,4S)-2-amino-4-[hydroxy(pyridin-4-yl)methyl]pentanedioic acid
CID 135783884
tert-butyl N-[(2S)-2-aminopropanoyl]-N-pyrimidin-4-ylcarbamate
CID 18634377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid (CID 174670374) is (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid is N[C@@H](CN(C(=O)O)c1ccncn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is QQBPNLCEYDCQSO-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10N4O4/c9-5(7(13)14)3-12(8(15)16)6-1-2-10-4-11-6/h1-2,4-5H,3,9H2,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid?
(2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 226.19 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[carboxy(pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 174670374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).