(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid

C10H21N3O4 — CID 104966438

IUPAC(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
SMILESCNCCCN(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H21N3O4/c1-7(14)8(9(15)16)12-10(17)13(3)6-4-5-11-2/h7-8,11,14H,4-6H2,1-3H3,(H,12,17)(H,15,16)/t7-,8+/m1/s1
InChIKeyVAEHFLAIOHVELS-SFYZADRCSA-N
MW247.29 g/mol
LogP-0.93
Rot. Bonds7

About (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid (PubChem CID 104966438) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
PubChem CID104966438
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
SMILESCNCCCN(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H21N3O4/c1-7(14)8(9(15)16)12-10(17)13(3)6-4-5-11-2/h7-8,11,14H,4-6H2,1-3H3,(H,12,17)(H,15,16)/t7-,8+/m1/s1
InChIKeyVAEHFLAIOHVELS-SFYZADRCSA-N
XLogP-0.93
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 107828444
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 61184178
(2R)-4-amino-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107828446
(2S)-2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 63701166
5-methoxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]pentanoic acid
CID 81081490
methyl-[3-(methylamino)propyl]carbamic acid
CID 18404327
(2S)-3-methyl-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 61198161
3-hydroxy-2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]butanoic acid
CID 63859003
N-methyl-N-[3-(methylamino)propyl]acetamide
CID 23084468
(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 104966078
(2S,3R)-2-[[(4-chlorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 104965970
(2S,3R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 107481650

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid (CID 104966438) is (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid is CNCCCN(C)C(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid?
The InChIKey is VAEHFLAIOHVELS-SFYZADRCSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-7(14)8(9(15)16)12-10(17)13(3)6-4-5-11-2/h7-8,11,14H,4-6H2,1-3H3,(H,12,17)(H,15,16)/t7-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid has a molecular weight of 247.29 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 104966438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).