(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid

C8H17N3O3 — CID 18639227

IUPAC(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CC(N)N)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-4(2)7(8(13)14)11-6(12)3-5(9)10/h4-5,7H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyJJSXBNKSDJJMDH-ZETCQYMHSA-N
MW203.24 g/mol
LogP-1.15
Rot. Bonds5

About (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid

(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid (PubChem CID 18639227) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
PubChem CID18639227
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CC(N)N)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-4(2)7(8(13)14)11-6(12)3-5(9)10/h4-5,7H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyJJSXBNKSDJJMDH-ZETCQYMHSA-N
XLogP-1.15
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(3-methylpentanoylamino)butanoic acid
CID 104982198
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475
(2R)-2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 79010019
2-[(3-amino-3-phenylpropanoyl)amino]-3-methylbutanoic acid
CID 61157521
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
(2S)-2-[[2-(chloroamino)acetyl]amino]-3-methylbutanoic acid
CID 102019018
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
(2S)-2-[(5-amino-4-methylpentanoyl)amino]-3-methylbutanoic acid
CID 82010947
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 6997293
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18224326
3-methyl-2-[(2-propan-2-yloxyacetyl)amino]butanoic acid
CID 20799020
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18233933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid (CID 18639227) is (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CC(N)N)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid?
The InChIKey is JJSXBNKSDJJMDH-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-4(2)7(8(13)14)11-6(12)3-5(9)10/h4-5,7H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid?
(2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid has a molecular weight of 203.24 g/mol, XLogP of -1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-diaminopropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 18639227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).