(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid

C10H14N4O4 — CID 100972033

IUPAC(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C10H14N4O4/c1-6(9(16)17)12-8(15)3-5-14-4-2-7(11)13-10(14)18/h2,4,6H,3,5H2,1H3,(H,12,15)(H,16,17)(H2,11,13,18)/t6-/m0/s1
InChIKeyYLJMUZNZRBDHFU-LURJTMIESA-N
MW254.25 g/mol
LogP-1.20
Rot. Bonds5

About (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid

(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid (PubChem CID 100972033) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid
PubChem CID100972033
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid
SMILESC[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O
InChIInChI=1S/C10H14N4O4/c1-6(9(16)17)12-8(15)3-5-14-4-2-7(11)13-10(14)18/h2,4,6H,3,5H2,1H3,(H,12,15)(H,16,17)(H2,11,13,18)/t6-/m0/s1
InChIKeyYLJMUZNZRBDHFU-LURJTMIESA-N
XLogP-1.20
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(Methylamino)-ethylglycine-carbonylmethylene-cytosine
CID 4627777
N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
CID 49866500
(2S)-2-[2-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]-3-hydroxypropanoic acid
CID 91341012
(2S)-6-amino-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]hexanoic acid
CID 139059715
2-[2-Aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 4627782
2-(4-Amino-2-oxopyrimidin-1-yl)propanoic acid
CID 14216904
2-[[2-(4-Amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 17878899
(2R)-2-amino-2-(4-amino-2-oxopyrimidin-1-yl)propanoic acid
CID 57201884
2-[2-(2,2-Dimethylpropanoylamino)ethyl-[2-[4-(methylamino)-2-oxopyrimidin-1-yl]acetyl]amino]acetic acid
CID 57661369
2-[1-Aminoethyl-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 69652104
2-[4-(2-Methylpropanoylamino)-2-oxopyrimidin-1-yl]acetic acid
CID 85742307
2-[[(2R)-2-amino-3-hydroxypropyl]-[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 171442604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid (CID 100972033) is (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid is C[C@H](NC(=O)CCn1ccc(N)nc1=O)C(=O)O.
What is the InChIKey of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid?
The InChIKey is YLJMUZNZRBDHFU-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N4O4/c1-6(9(16)17)12-8(15)3-5-14-4-2-7(11)13-10(14)18/h2,4,6H,3,5H2,1H3,(H,12,15)(H,16,17)(H2,11,13,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid?
(2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid has a molecular weight of 254.25 g/mol, XLogP of -1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-amino-2-oxopyrimidin-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 100972033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).