(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid

C11H16N4O5 — CID 107464180

IUPAC(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
SMILESCCc1nn(C)cc1NC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-3-6-8(5-15(2)14-6)13-11(20)12-7(10(18)19)4-9(16)17/h5,7H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H2,12,13,20)/t7-/m1/s1
InChIKeyHGDSYOFFOUBSFL-SSDOTTSWSA-N
MW284.27 g/mol
LogP0.03
Rot. Bonds6

About (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid

(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid (PubChem CID 107464180) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
PubChem CID107464180
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid
SMILESCCc1nn(C)cc1NC(=O)N[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C11H16N4O5/c1-3-6-8(5-15(2)14-6)13-11(20)12-7(10(18)19)4-9(16)17/h5,7H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H2,12,13,20)/t7-/m1/s1
InChIKeyHGDSYOFFOUBSFL-SSDOTTSWSA-N
XLogP0.03
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107464409
(2S)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107146663
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methylbutanamide
CID 107463141
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbutanamide
CID 107463044
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107464162
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-methylamino]butanoic acid
CID 107464104
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107464100
2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 107464182
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-methoxypropanamide
CID 107463127
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 115991208
(2R)-2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107829412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid (CID 107464180) is (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid is CCc1nn(C)cc1NC(=O)N[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid?
The InChIKey is HGDSYOFFOUBSFL-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-3-6-8(5-15(2)14-6)13-11(20)12-7(10(18)19)4-9(16)17/h5,7H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H2,12,13,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid?
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid has a molecular weight of 284.27 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]butanedioic acid is sourced from PubChem (CID 107464180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).