(2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid

C13H23NO3 — CID 59423740

IUPAC(2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)CCCC
InChIInChI=1S/C13H23NO3/c1-5-7-9-10(3)12(15)14(4)11(8-6-2)13(16)17/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyHSMBOSVDWFCNSC-QWRGUYRKSA-N
MW241.33 g/mol
LogP2.30
Rot. Bonds8

About (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid

(2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid (PubChem CID 59423740) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid
PubChem CID59423740
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)CCCC
InChIInChI=1S/C13H23NO3/c1-5-7-9-10(3)12(15)14(4)11(8-6-2)13(16)17/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyHSMBOSVDWFCNSC-QWRGUYRKSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid (CID 59423740) is (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid is C=CC[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)CCCC.
What is the InChIKey of (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid?
The InChIKey is HSMBOSVDWFCNSC-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-7-9-10(3)12(15)14(4)11(8-6-2)13(16)17/h6,10-11H,2,5,7-9H2,1,3-4H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid?
(2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(2S)-2-methylhexanoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 59423740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).