(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid

C10H21N3O4 — CID 107839988

IUPAC(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(C)CCN(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H21N3O4/c1-12(2)6-7-13(3)10(17)11-5-4-8(14)9(15)16/h8,14H,4-7H2,1-3H3,(H,11,17)(H,15,16)/t8-/m0/s1
InChIKeyPOFHUJLQQXQNBR-QMMMGPOBSA-N
MW247.29 g/mol
LogP-0.98
Rot. Bonds7

About (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid

(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid (PubChem CID 107839988) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
PubChem CID107839988
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
SMILESCN(C)CCN(C)C(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C10H21N3O4/c1-12(2)6-7-13(3)10(17)11-5-4-8(14)9(15)16/h8,14H,4-7H2,1-3H3,(H,11,17)(H,15,16)/t8-/m0/s1
InChIKeyPOFHUJLQQXQNBR-QMMMGPOBSA-N
XLogP-0.98
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839519
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S)-2-hydroxy-4-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]butanoic acid
CID 107840583
(2S)-4-[[[2-(ethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839136
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541128
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
(2S)-4-[[cyclopentylmethyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107839972
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
4-[[ethyl(2-methoxyethyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838885
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838341
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107840410
4-(2-ethylbutanoylamino)-2-hydroxybutanoic acid
CID 107832641

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid (CID 107839988) is (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid is CN(C)CCN(C)C(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
The InChIKey is POFHUJLQQXQNBR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-12(2)6-7-13(3)10(17)11-5-4-8(14)9(15)16/h8,14H,4-7H2,1-3H3,(H,11,17)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid?
(2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid has a molecular weight of 247.29 g/mol, XLogP of -0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107839988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).