(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid

C9H18N2O3 — CID 7408079

IUPAC(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1
InChIKeyZSOICJZJSRWNHX-ACZMJKKPSA-N
MW202.25 g/mol
LogP-0.05
Rot. Bonds5

About (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid (PubChem CID 7408079) has the molecular formula C9H18N2O3 and a molecular weight of 202.25 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid
PubChem CID7408079
Molecular FormulaC9H18N2O3
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1
InChIKeyZSOICJZJSRWNHX-ACZMJKKPSA-N
XLogP-0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid (CID 7408079) is (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZSOICJZJSRWNHX-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 202.25 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 7408079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).