(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid

C12H24N2O3 — CID 55121546

IUPAC(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid
SMILESCCNC(C)CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-6-13-8(2)7-9(15)14-10(11(16)17)12(3,4)5/h8,10,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t8?,10-/m1/s1
InChIKeyWXBVTTHGQUOEQE-LHIURRSHSA-N
MW244.33 g/mol
LogP0.99
Rot. Bonds6

About (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 55121546) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid
PubChem CID55121546
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid
SMILESCCNC(C)CC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-6-13-8(2)7-9(15)14-10(11(16)17)12(3,4)5/h8,10,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t8?,10-/m1/s1
InChIKeyWXBVTTHGQUOEQE-LHIURRSHSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxybutanoylamino)-3,3-dimethylbutanoic acid
CID 115909811
2-[(4-amino-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 81086648
(2R)-2-[(3-amino-4,4-dimethylpentanoyl)amino]-3,3-dimethylbutanoic acid
CID 113353116
N-(2,2-dimethylpropyl)-3-(ethylamino)butanamide
CID 62838899
(2R)-3,3-dimethyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoic acid
CID 103927229
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
3,3-dimethyl-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 43467677
3-[3-(ethylamino)butanoylamino]-2,2,3-trimethylbutanoic acid
CID 65265611
2-(ethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 43468018
(2S)-3,3-dimethyl-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 61144091
3-[3-(ethylamino)butanoylamino]-2-methylpropanoic acid
CID 62833119
3-(ethylamino)-N-(6-methylheptan-2-yl)butanamide
CID 62837477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid (CID 55121546) is (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid is CCNC(C)CC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is WXBVTTHGQUOEQE-LHIURRSHSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-6-13-8(2)7-9(15)14-10(11(16)17)12(3,4)5/h8,10,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t8?,10-/m1/s1.
What are the key properties of (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(ethylamino)butanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 55121546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).