(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid

C10H17NO5 — CID 40642335

IUPAC(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,9-/m0/s1
InChIKeyLLXWDSPVRCKBPZ-RCOVLWMOSA-N
MW231.25 g/mol
LogP0.47
Rot. Bonds7

About (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid

(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid (PubChem CID 40642335) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid
PubChem CID40642335
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,9-/m0/s1
InChIKeyLLXWDSPVRCKBPZ-RCOVLWMOSA-N
XLogP0.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid (CID 40642335) is (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid?
The InChIKey is LLXWDSPVRCKBPZ-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3-carboxypropanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 40642335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).