3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid

C12H23N3O4 — CID 82962276

IUPAC3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H23N3O4/c1-4-15(6-5-10(17)18)9(16)7-14-12(19)11(13)8(2)3/h8,11H,4-7,13H2,1-3H3,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyQPSNDYHWMZHPHV-NSHDSACASA-N
MW273.33 g/mol
LogP-0.59
Rot. Bonds8

About 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid

3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid (PubChem CID 82962276) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid
PubChem CID82962276
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CNC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C12H23N3O4/c1-4-15(6-5-10(17)18)9(16)7-14-12(19)11(13)8(2)3/h8,11H,4-7,13H2,1-3H3,(H,14,19)(H,17,18)/t11-/m0/s1
InChIKeyQPSNDYHWMZHPHV-NSHDSACASA-N
XLogP-0.59
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-N-[2-[2-cyanopropyl(ethyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961896
(2S)-2-amino-N-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82961659
2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
(2R)-2-amino-N-[2-(diethylamino)-2-oxoethyl]propanamide
CID 103795937
3-[[2-(butan-2-ylamino)acetyl]-ethylamino]propanoic acid
CID 62328666
(2S)-2-amino-N-[2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 113475625
(2S)-2-amino-N-[2-[ethyl(methyl)amino]ethyl]-3-methylbutanamide
CID 62642428
(2S)-2-amino-N-[2-[1-(dimethylamino)propan-2-yl-ethylamino]-2-oxoethyl]-3-methylbutanamide
CID 103188725
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 7004847
3-[[(2S)-2-amino-3-methylpentanoyl]-ethylamino]propanoic acid
CID 62329160
(2S)-2-amino-N-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 82962169

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid (CID 82962276) is 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CNC(=O)[C@@H](N)C(C)C.
What is the InChIKey of 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid?
The InChIKey is QPSNDYHWMZHPHV-NSHDSACASA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-15(6-5-10(17)18)9(16)7-14-12(19)11(13)8(2)3/h8,11H,4-7,13H2,1-3H3,(H,14,19)(H,17,18)/t11-/m0/s1.
What are the key properties of 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid?
3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-ethylamino]propanoic acid is sourced from PubChem (CID 82962276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).