(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid

C13H26N2O4 — CID 104966078

IUPAC(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)CC
InChIInChI=1S/C13H26N2O4/c1-5-7-8-15(9(3)6-2)13(19)14-11(10(4)16)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t9?,10-,11+/m1/s1
InChIKeyDBKOBEDQDGFTPH-ZOCYIJKUSA-N
MW274.36 g/mol
LogP1.43
Rot. Bonds8

About (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid (PubChem CID 104966078) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid
PubChem CID104966078
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid
SMILESCCCCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)CC
InChIInChI=1S/C13H26N2O4/c1-5-7-8-15(9(3)6-2)13(19)14-11(10(4)16)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t9?,10-,11+/m1/s1
InChIKeyDBKOBEDQDGFTPH-ZOCYIJKUSA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[butan-2-yl(butyl)carbamoyl]amino]propanoic acid
CID 55004578
(2S)-3-[[butan-2-yl(butyl)carbamoyl]amino]-2-hydroxypropanoic acid
CID 107839256
(2S)-2-(dibutylcarbamoylamino)-3-methylpentanoic acid
CID 61185893
2-[[butan-2-yl(butyl)carbamoyl]amino]-4-methoxybutanoic acid
CID 62474515
(2S,3S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61199474
2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197961
(2S)-2-[[butan-2-yl(ethyl)carbamoyl]amino]-3-methylpentanoic acid
CID 61197208
2-[[ethyl(2-ethylbutyl)carbamoyl]amino]-3-hydroxybutanoic acid
CID 61437732
3-hydroxy-2-[[[2-(methylamino)-2-oxoethyl]-propylcarbamoyl]amino]butanoic acid
CID 54985406
(2S,3R)-3-hydroxy-2-[[propyl(prop-2-ynyl)carbamoyl]amino]butanoic acid
CID 104966481
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
2-[bis(2-methoxyethyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61418747

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid (CID 104966078) is (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid is CCCCN(C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)CC.
What is the InChIKey of (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is DBKOBEDQDGFTPH-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-7-8-15(9(3)6-2)13(19)14-11(10(4)16)12(17)18/h9-11,16H,5-8H2,1-4H3,(H,14,19)(H,17,18)/t9?,10-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[butan-2-yl(butyl)carbamoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104966078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).