(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid

C8H17N3O3 — CID 11949372

IUPAC(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CN)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-4(2)6(8(13)14)11-7(12)5(10)3-9/h4-6H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyZMGCQSZHFWURHI-WDSKDSINSA-N
MW203.24 g/mol
LogP-1.50
Rot. Bonds5

About (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid (PubChem CID 11949372) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid
PubChem CID11949372
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CN)C(=O)O
InChIInChI=1S/C8H17N3O3/c1-4(2)6(8(13)14)11-7(12)5(10)3-9/h4-6H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyZMGCQSZHFWURHI-WDSKDSINSA-N
XLogP-1.50
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 ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Glycyl-L-leucine
CID 92843
L-Leucyl-L-alanine
CID 81721
Ala-Val
CID 96799
L-leucyl-L-leucine
CID 76807
L-Alanyl-L-leucine
CID 96801
Ala-Ile
CID 7408079
Val-Ala
CID 6992638
N-Acetyl-L-valine
CID 66789
Glycylisoleucine
CID 259613
IV
CID 435949
L-Valyl-L-valine
CID 107475
Glycyl-L-valine
CID 2724807

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid (CID 11949372) is (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZMGCQSZHFWURHI-WDSKDSINSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-4(2)6(8(13)14)11-7(12)5(10)3-9/h4-6H,3,9-10H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 203.24 g/mol, XLogP of -1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11949372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).