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

C12H21NO3 — CID 87460969

IUPAC(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)[C@H](C)CCCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-6-8-9(3)11(14)13-10(7-5-2)12(15)16/h5,9-10H,2,4,6-8H2,1,3H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyVLMRSYDXLORZIO-ZJUUUORDSA-N
MW227.30 g/mol
LogP1.96
Rot. Bonds8

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

(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid (PubChem CID 87460969) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
PubChem CID87460969
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
SMILESC=CC[C@H](NC(=O)[C@H](C)CCCC)C(=O)O
InChIInChI=1S/C12H21NO3/c1-4-6-8-9(3)11(14)13-10(7-5-2)12(15)16/h5,9-10H,2,4,6-8H2,1,3H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1
InChIKeyVLMRSYDXLORZIO-ZJUUUORDSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2-methylhexanoylamino)pent-4-enoate
CID 87461138
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid
CID 161164628
2-methyl-N-propan-2-ylhexanamide
CID 19752015
(E)-2-(2-methylpentanoylamino)hex-4-enoic acid
CID 120694191
(2S)-2-(2-methylheptanoylamino)pentanedioic acid
CID 90258188
N-(1,3-dihydroxypropan-2-yl)-2-methylhexanamide
CID 154697432
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
(2R)-2-(2-aminopent-4-enoylamino)pentanoic acid
CID 107565006
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid (CID 87460969) is (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid is C=CC[C@H](NC(=O)[C@H](C)CCCC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid?
The InChIKey is VLMRSYDXLORZIO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-8-9(3)11(14)13-10(7-5-2)12(15)16/h5,9-10H,2,4,6-8H2,1,3H3,(H,13,14)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid?
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 87460969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).