(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid

C11H16N4O5 — CID 103009311

IUPAC(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
SMILESCn1nccc1CCNC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-15-7(3-5-13-15)2-4-12-11(20)14-8(10(18)19)6-9(16)17/h3,5,8H,2,4,6H2,1H3,(H,16,17)(H,18,19)(H2,12,14,20)/t8-/m1/s1
InChIKeyVQWOPJRDONSWBO-MRVPVSSYSA-N
MW284.27 g/mol
LogP-0.81
Rot. Bonds7

About (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid

(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid (PubChem CID 103009311) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
PubChem CID103009311
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
SMILESCn1nccc1CCNC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-15-7(3-5-13-15)2-4-12-11(20)14-8(10(18)19)6-9(16)17/h3,5,8H,2,4,6H2,1H3,(H,16,17)(H,18,19)(H2,12,14,20)/t8-/m1/s1
InChIKeyVQWOPJRDONSWBO-MRVPVSSYSA-N
XLogP-0.81
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-hydroxy-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 103009431
(2R)-5-amino-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 107831193
4-methyl-3-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 103009670
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-propan-2-ylurea
CID 104693386
1-methyl-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 104693382
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046
4-methyl-5-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 103009666
3-chloro-2-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propanamide
CID 103005493
6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 103004649
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 103004667
3-cyclopropyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 112735110

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid (CID 103009311) is (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid is Cn1nccc1CCNC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid?
The InChIKey is VQWOPJRDONSWBO-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-15-7(3-5-13-15)2-4-12-11(20)14-8(10(18)19)6-9(16)17/h3,5,8H,2,4,6H2,1H3,(H,16,17)(H,18,19)(H2,12,14,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid?
(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid has a molecular weight of 284.27 g/mol, XLogP of -0.81, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid is sourced from PubChem (CID 103009311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).