(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid

C11H19N3O4 — CID 114007394

IUPAC(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(CCC#N)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-8(2)7-14(5-3-4-12)11(18)13-6-9(15)10(16)17/h8-9,15H,3,5-7H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyFBFLEXOEJDMCPL-VIFPVBQESA-N
MW257.29 g/mol
LogP0.01
Rot. Bonds7

About (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid (PubChem CID 114007394) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
PubChem CID114007394
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)CN(CCC#N)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H19N3O4/c1-8(2)7-14(5-3-4-12)11(18)13-6-9(15)10(16)17/h8-9,15H,3,5-7H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1
InChIKeyFBFLEXOEJDMCPL-VIFPVBQESA-N
XLogP0.01
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]methyl]pentanoic acid
CID 81070027
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]propanoic acid
CID 78974760
(2R)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976412
2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-cyclopropylacetic acid
CID 62711229
4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992252
(2S)-2-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63305294
N-(2-cyanoethyl)-N-(2-methylpropyl)-2-sulfanylpropanamide
CID 107026876
2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 60963440
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
(2R)-2-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 78973558
2-[1-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]cyclobutyl]acetic acid
CID 79851694
N-(2-cyanoethyl)-4-(methylamino)-N-(2-methylpropyl)butanamide
CID 60964117

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid (CID 114007394) is (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid is CC(C)CN(CCC#N)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is FBFLEXOEJDMCPL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N3O4/c1-8(2)7-14(5-3-4-12)11(18)13-6-9(15)10(16)17/h8-9,15H,3,5-7H2,1-2H3,(H,13,18)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 257.29 g/mol, XLogP of 0.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 114007394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).