(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid

C8H16N2O3 — CID 169059714

IUPAC(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O3/c1-5(2)3-7(11)10-4-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyBSKMYTOQQZUKNC-LURJTMIESA-N
MW188.23 g/mol
LogP-0.44
Rot. Bonds5

About (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid

(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid (PubChem CID 169059714) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
PubChem CID169059714
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid
SMILESCC(C)CC(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O3/c1-5(2)3-7(11)10-4-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
InChIKeyBSKMYTOQQZUKNC-LURJTMIESA-N
XLogP-0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(3-aminobutanoylamino)propanoic acid
CID 123589303
2-amino-3-(propanoylamino)propanoic acid
CID 59142099
2-amino-3-[(2-aminoacetyl)amino]propanoic acid
CID 14721793
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
methyl 2-methyl-3-(3-methylbutanoylamino)propanoate
CID 59983678
(2S)-2-amino-3-(3-methoxypropanoylamino)propanoic acid
CID 87289464
(2S)-2-amino-3-[(2-amino-3-hydroxybutanoyl)amino]propanoic acid
CID 155095224
2-amino-4-(4-methylpentylamino)-4-oxobutanoic acid
CID 115181137
N-[(2R)-2,5-diaminopentyl]-3-methylbutanamide
CID 156664171
(2S)-2-amino-3-(carbamoylamino)propanoic acid;hydrochloride
CID 24854389
(2S)-2-amino-5-[[(2R)-2-carboxypropyl]amino]-5-oxopentanoic acid
CID 163083327
methyl 2-bromo-3-(3-methylbutanoylamino)propanoate
CID 103492559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid (CID 169059714) is (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid is CC(C)CC(=O)NC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid?
The InChIKey is BSKMYTOQQZUKNC-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O3/c1-5(2)3-7(11)10-4-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid?
(2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid has a molecular weight of 188.23 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methylbutanoylamino)propanoic acid is sourced from PubChem (CID 169059714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).