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

C11H21N3O4 — CID 170549773

IUPAC3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC(=O)O
InChIInChI=1S/C11H21N3O4/c1-6(2)9(12)11(18)14-7(3)10(17)13-5-4-8(15)16/h6-7,9H,4-5,12H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,9-/m0/s1
InChIKeyHHOYLSWBUCTQJC-CBAPKCEASA-N
MW259.31 g/mol
LogP-0.93
Rot. Bonds7

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

3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 170549773) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID170549773
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC(=O)O
InChIInChI=1S/C11H21N3O4/c1-6(2)9(12)11(18)14-7(3)10(17)13-5-4-8(15)16/h6-7,9H,4-5,12H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,9-/m0/s1
InChIKeyHHOYLSWBUCTQJC-CBAPKCEASA-N
XLogP-0.93
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 61154394
3-[[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 146653249
3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162674551
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
(2S)-2-amino-3-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 61467429
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
(2S)-2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 103794522
2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 115733718
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 11247800
2-amino-3-methyl-N-[(2S)-3-oxobutan-2-yl]butanamide
CID 88930533
3-(2-carboxyethylcarbamoyl)-4-methylpentanoic acid
CID 10353830

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid (CID 170549773) is 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is HHOYLSWBUCTQJC-CBAPKCEASA-N. The full InChI is InChI=1S/C11H21N3O4/c1-6(2)9(12)11(18)14-7(3)10(17)13-5-4-8(15)16/h6-7,9H,4-5,12H2,1-3H3,(H,13,17)(H,14,18)(H,15,16)/t7-,9-/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid?
3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of -0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 170549773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).