(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid

C10H20N2O3 — CID 56645624

IUPAC(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)N)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-6(2)4-8(10(14)15)12-9(13)5-7(3)11/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyRKXQLFQPEFFHGT-MQWKRIRWSA-N
MW216.28 g/mol
LogP0.34
Rot. Bonds6

About (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid

(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid (PubChem CID 56645624) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
PubChem CID56645624
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(C)N)C(=O)O
InChIInChI=1S/C10H20N2O3/c1-6(2)4-8(10(14)15)12-9(13)5-7(3)11/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1
InChIKeyRKXQLFQPEFFHGT-MQWKRIRWSA-N
XLogP0.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-(3-aminobutanoylamino)-4-oxobutanoic acid
CID 103870227
(2S)-2-(3,4-dimethylpentanoylamino)-4-methylpentanoic acid
CID 119361522
(2S)-2-(3-ethylpentanoylamino)-4-methylpentanoic acid
CID 119361583
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
(2S)-2-[3-(aminomethyl)pentanoylamino]-4-methylpentanoic acid
CID 81087218
(2R)-4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119363291
4-methyl-2-(3-methylhexanoylamino)pentanoic acid
CID 119188349
2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 78973229
(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoic acid
CID 6992390
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoic acid;hydrate
CID 90482817
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid (CID 56645624) is (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CC(C)N)C(=O)O.
What is the InChIKey of (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid?
The InChIKey is RKXQLFQPEFFHGT-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-6(2)4-8(10(14)15)12-9(13)5-7(3)11/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid?
(2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid has a molecular weight of 216.28 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-aminobutanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 56645624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).