(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

C11H18N4O4 — CID 114286382

IUPAC(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1cnn(C)c1
InChIInChI=1S/C11H18N4O4/c1-6(8-4-12-15(3)5-8)13-11(19)14-9(7(2)16)10(17)18/h4-7,9,16H,1-3H3,(H,17,18)(H2,13,14,19)/t6?,7-,9+/m1/s1
InChIKeyNSGSEVCHUHASMN-HEWOVZETSA-N
MW270.29 g/mol
LogP-0.39
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid

(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 114286382) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
PubChem CID114286382
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1cnn(C)c1
InChIInChI=1S/C11H18N4O4/c1-6(8-4-12-15(3)5-8)13-11(19)14-9(7(2)16)10(17)18/h4-7,9,16H,1-3H3,(H,17,18)(H2,13,14,19)/t6?,7-,9+/m1/s1
InChIKeyNSGSEVCHUHASMN-HEWOVZETSA-N
XLogP-0.39
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
(2S,3R)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966036
1-(4-methylcyclohexyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 71868289
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96520019
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 96520021
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
2-methoxy-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 110470530
3,3-dimethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]butanamide
CID 45147216
1-(4-bromo-5-methyl-1,3-thiazol-2-yl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 154772295
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(5-propan-2-yl-1,2-oxazol-3-yl)urea
CID 146129464

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid (CID 114286382) is (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is CC(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c1cnn(C)c1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is NSGSEVCHUHASMN-HEWOVZETSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-6(8-4-12-15(3)5-8)13-11(19)14-9(7(2)16)10(17)18/h4-7,9,16H,1-3H3,(H,17,18)(H2,13,14,19)/t6?,7-,9+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[1-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 114286382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).