(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

C13H23NO4 — CID 11184449

IUPAC(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESCC(C)=C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)7-9(3)10(11(15)16)14-12(17)18-13(4,5)6/h7,9-10H,1-6H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
InChIKeyYWBMFWAZAQQXBK-ZJUUUORDSA-N
MW257.33 g/mol
LogP2.57
Rot. Bonds4

About (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid

(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (PubChem CID 11184449) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
PubChem CID11184449
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid
SMILESCC(C)=C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-8(2)7-9(3)10(11(15)16)14-12(17)18-13(4,5)6/h7,9-10H,1-6H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1
InChIKeyYWBMFWAZAQQXBK-ZJUUUORDSA-N
XLogP2.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 2734487
2-{[(Tert-butoxy)carbonyl]amino}pent-4-enoic acid
CID 5166119
(2S)-2-(((tert-butoxy)carbonyl)amino)hex-5-enoic acid
CID 20765220
(2R)-2-(((tert-butoxy)carbonyl)amino)pent-4-enoic acid
CID 638723
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-methylpent-4-enoic acid
CID 2755921
(2R)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-5-hexenoic acid
CID 11075189
alpha-(((1,1-Dimethylethoxy)carbonyl)amino)cyclohexa-1,4-diene-1-acetic acid
CID 93663
(Z,2R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadec-4-enoic acid
CID 134852958
methyl (2S)-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoate
CID 10825996
(Z,2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid
CID 58606475
4-Fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhex-3-enoic acid
CID 87771553
(2S)-7-amino-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-5-enoic acid
CID 91292747

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The IUPAC name of (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid (CID 11184449) is (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid.
What is the SMILES notation for (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The canonical SMILES for (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is CC(C)=C[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
The InChIKey is YWBMFWAZAQQXBK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)7-9(3)10(11(15)16)14-12(17)18-13(4,5)6/h7,9-10H,1-6H3,(H,14,17)(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid?
(2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoic acid is sourced from PubChem (CID 11184449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).