(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide

C8H17N3O2 — CID 7019981

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O
InChIInChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/t5-,6-/m0/s1
InChIKeyXIMNOSWWKHYSER-WDSKDSINSA-N
MW187.24 g/mol
LogP-1.04
Rot. Bonds4

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide (PubChem CID 7019981) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
PubChem CID7019981
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O
InChIInChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/t5-,6-/m0/s1
InChIKeyXIMNOSWWKHYSER-WDSKDSINSA-N
XLogP-1.04
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide (CID 7019981) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide?
The InChIKey is XIMNOSWWKHYSER-WDSKDSINSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide has a molecular weight of 187.24 g/mol, XLogP of -1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 7019981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).