(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid

C8H17N3O3 — CID 87358924

IUPAC(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
SMILESCNCCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-10-4-3-7(12)11-5-2-6(9)8(13)14/h6,10H,2-5,9H2,1H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyLAYFYSCVNCONBW-LURJTMIESA-N
MW203.24 g/mol
LogP-1.49
Rot. Bonds7

About (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid

(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid (PubChem CID 87358924) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
PubChem CID87358924
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid
SMILESCNCCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-10-4-3-7(12)11-5-2-6(9)8(13)14/h6,10H,2-5,9H2,1H3,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKeyLAYFYSCVNCONBW-LURJTMIESA-N
XLogP-1.49
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-(methylcarbamoylamino)butanoic acid
CID 87289621
(2S)-2-amino-4-(3,3-dimethylbutanoylamino)butanoic acid
CID 88580674
3-(methylamino)-N-[2-(methylamino)ethyl]propanamide
CID 59688102
2-amino-4-[(2-ethoxyacetyl)amino]butanoic acid
CID 123966527
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
2-[[3-(methylamino)propanoylamino]methyl]butanoic acid
CID 65224493
(2S)-2-amino-5-(3-aminopropanoylamino)pentanoic acid
CID 87358658
2-amino-5-(ethylamino)-5-oxopentanoic acid;hydrochloride
CID 73408744
magnesium bis(3-[[(4S)-4-amino-4-carboxybutanoyl]amino]propanoate)
CID 139643109
2-amino-5-[3-(dimethylamino)propanoylamino]pentanoic acid
CID 87358436
(3R)-3-amino-5-(methylamino)pentan-2-one
CID 88569461
(2S)-2-amino-4-[(4-oxo-4-piperazin-1-ylbutanoyl)amino]butanoic acid
CID 67155036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid (CID 87358924) is (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid is CNCCC(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid?
The InChIKey is LAYFYSCVNCONBW-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O3/c1-10-4-3-7(12)11-5-2-6(9)8(13)14/h6,10H,2-5,9H2,1H3,(H,11,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid?
(2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid has a molecular weight of 203.24 g/mol, XLogP of -1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-(methylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 87358924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).