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

C11H22N2O3 — CID 65228808

IUPAC(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid
SMILESCCC(CN)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-5-7(6-12)9(14)13-8(10(15)16)11(2,3)4/h7-8H,5-6,12H2,1-4H3,(H,13,14)(H,15,16)/t7?,8-/m1/s1
InChIKeyVCQMQPUPCZXFFW-BRFYHDHCSA-N
MW230.31 g/mol
LogP0.59
Rot. Bonds5

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

(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 65228808) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid
PubChem CID65228808
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid
SMILESCCC(CN)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-5-7(6-12)9(14)13-8(10(15)16)11(2,3)4/h7-8H,5-6,12H2,1-4H3,(H,13,14)(H,15,16)/t7?,8-/m1/s1
InChIKeyVCQMQPUPCZXFFW-BRFYHDHCSA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoic acid
CID 61143229
2-[2-(aminomethyl)pentanoylamino]-3,3-dimethylbutanoic acid
CID 65229352
2-[[2-(aminomethyl)-4,4-dimethylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 107471760
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoic acid
CID 65229351
(2R)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3,3-dimethylbutanoic acid
CID 103927168
carbanide;(2S)-2-(carboxyamino)-3,3-dimethylbutanoic acid;cerium(3+)
CID 166560279
(2R)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoic acid
CID 103927205
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223
2-[2-(aminomethyl)butanoylamino]-4-methylpentanoic acid
CID 65227373
2-(2-aminohexanoylamino)-3,3-dimethylbutanoic acid
CID 61161199
2-[[2-(aminomethyl)butanoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107475516
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid (CID 65228808) is (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid is CCC(CN)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is VCQMQPUPCZXFFW-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-7(6-12)9(14)13-8(10(15)16)11(2,3)4/h7-8H,5-6,12H2,1-4H3,(H,13,14)(H,15,16)/t7?,8-/m1/s1.
What are the key properties of (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(aminomethyl)butanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 65228808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).