(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid

C13H25N3O4 — CID 104966266

IUPAC(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCN(C)C1CCCC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(17)11(12(18)19)15-13(20)14-7-8-16(2)10-5-3-4-6-10/h9-11,17H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20)/t9-,11+/m1/s1
InChIKeyZVYYDKOIQFYMKS-KOLCDFICSA-N
MW287.36 g/mol
LogP-0.01
Rot. Bonds7

About (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104966266) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID104966266
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NCCN(C)C1CCCC1)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-9(17)11(12(18)19)15-13(20)14-7-8-16(2)10-5-3-4-6-10/h9-11,17H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20)/t9-,11+/m1/s1
InChIKeyZVYYDKOIQFYMKS-KOLCDFICSA-N
XLogP-0.01
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 63316795
4-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839935
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-2-cyclopropylacetic acid
CID 63316974
(2S)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 63317153
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 62978014
2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 63316569
N-[2-[cycloheptyl(methyl)amino]ethyl]-2-methylpropanamide
CID 59205256
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95762567
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
5-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-4-methylpentanoic acid
CID 82013028
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid (CID 104966266) is (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid is C[C@@H](O)[C@H](NC(=O)NCCN(C)C1CCCC1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is ZVYYDKOIQFYMKS-KOLCDFICSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-9(17)11(12(18)19)15-13(20)14-7-8-16(2)10-5-3-4-6-10/h9-11,17H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20)/t9-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-[cyclopentyl(methyl)amino]ethylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).