(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

C12H24N2O4 — CID 61425891

IUPAC(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCCN(CCO)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-5-6-14(7-8-15)11(18)13-9(10(16)17)12(2,3)4/h9,15H,5-8H2,1-4H3,(H,13,18)(H,16,17)/t9-/m1/s1
InChIKeyMRDGBMOMTNLHEA-SECBINFHSA-N
MW260.33 g/mol
LogP0.90
Rot. Bonds6

About (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61425891) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61425891
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCCCN(CCO)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O4/c1-5-6-14(7-8-15)11(18)13-9(10(16)17)12(2,3)4/h9,15H,5-8H2,1-4H3,(H,13,18)(H,16,17)/t9-/m1/s1
InChIKeyMRDGBMOMTNLHEA-SECBINFHSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-2-[[methyl(propyl)carbamoyl]amino]butanoic acid
CID 61196070
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 102995342
(2R)-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 113353148
4-amino-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-4-oxobutanoic acid
CID 61426093
(2R)-2-(dipropylcarbamoylamino)-4-hydroxybutanoic acid
CID 107825581
(2S)-2-[bis(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 62922822
(2S)-2-[[ethyl-(2-methoxy-2-oxoethyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 54998374
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
(2R)-2-[[2-(dimethylamino)ethyl-propylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 114005579
(2S)-2-[[(1-hydroxy-2-methylpropan-2-yl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 104864085
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylpentanoic acid
CID 61234317
2-[bis(2-hydroxyethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61233586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid (CID 61425891) is (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is CCCN(CCO)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is MRDGBMOMTNLHEA-SECBINFHSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-6-14(7-8-15)11(18)13-9(10(16)17)12(2,3)4/h9,15H,5-8H2,1-4H3,(H,13,18)(H,16,17)/t9-/m1/s1.
What are the key properties of (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61425891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).