(3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid

C11H17N5O4 — CID 166334432

IUPAC(3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCC(C)c1[nH]nc(C(N)=O)c1NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H17N5O4/c1-4(2)7-8(9(10(13)19)16-15-7)14-11(20)5(12)3-6(17)18/h4-5H,3,12H2,1-2H3,(H2,13,19)(H,14,20)(H,15,16)(H,17,18)/t5-/m0/s1
InChIKeyLRRAMUOWHFBPAX-YFKPBYRVSA-N
MW283.29 g/mol
LogP-0.63
Rot. Bonds6

About (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid

(3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid (PubChem CID 166334432) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
PubChem CID166334432
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name(3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCC(C)c1[nH]nc(C(N)=O)c1NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C11H17N5O4/c1-4(2)7-8(9(10(13)19)16-15-7)14-11(20)5(12)3-6(17)18/h4-5H,3,12H2,1-2H3,(H2,13,19)(H,14,20)(H,15,16)(H,17,18)/t5-/m0/s1
InChIKeyLRRAMUOWHFBPAX-YFKPBYRVSA-N
XLogP-0.63
TPSA164.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid (CID 166334432) is (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid is CC(C)c1[nH]nc(C(N)=O)c1NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is LRRAMUOWHFBPAX-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-4(2)7-8(9(10(13)19)16-15-7)14-11(20)5(12)3-6(17)18/h4-5H,3,12H2,1-2H3,(H2,13,19)(H,14,20)(H,15,16)(H,17,18)/t5-/m0/s1.
What are the key properties of (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 283.29 g/mol, XLogP of -0.63, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(3-carbamoyl-5-propan-2-yl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 166334432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).