(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid

C10H17N3O4 — CID 107839895

IUPAC(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCC(CC#N)N(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-7(3-5-11)13(2)10(17)12-6-4-8(14)9(15)16/h7-8,14H,3-4,6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8-/m0/s1
InChIKeyCGNRAJSUHFNEGT-MQWKRIRWSA-N
MW243.26 g/mol
LogP-0.23
Rot. Bonds6

About (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107839895) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107839895
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
SMILESCC(CC#N)N(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H17N3O4/c1-7(3-5-11)13(2)10(17)12-6-4-8(14)9(15)16/h7-8,14H,3-4,6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8-/m0/s1
InChIKeyCGNRAJSUHFNEGT-MQWKRIRWSA-N
XLogP-0.23
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid with MolForge

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Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-propylurea
CID 63224450
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]butanoic acid
CID 63228312
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 82013488
4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 114007357
(2S)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838520
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 63228224
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
3-[[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]methyl]pentanoic acid
CID 81069076
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838341
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839988

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid (CID 107839895) is (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid is CC(CC#N)N(C)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is CGNRAJSUHFNEGT-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-7(3-5-11)13(2)10(17)12-6-4-8(14)9(15)16/h7-8,14H,3-4,6H2,1-2H3,(H,12,17)(H,15,16)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 243.26 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).