(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid

C15H25NO6 — CID 160810930

IUPAC(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
SMILESC=CCOC(=O)N[C@@H](CCCCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25NO6/c1-5-10-21-14(20)16-11(13(18)19)8-6-7-9-12(17)22-15(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeySEHPCQMFANYKNX-NSHDSACASA-N
MW315.37 g/mol
LogP2.25
Rot. Bonds9

About (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid

(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid (PubChem CID 160810930) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
PubChem CID160810930
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
SMILESC=CCOC(=O)N[C@@H](CCCCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H25NO6/c1-5-10-21-14(20)16-11(13(18)19)8-6-7-9-12(17)22-15(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeySEHPCQMFANYKNX-NSHDSACASA-N
XLogP2.25
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
N-cyclohexylcyclohexanamine;(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(prop-2-enoxycarbonylamino)pentanoic acid
CID 86810450
(2S)-4-hydroxy-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 103845923
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
prop-2-enyl 4-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]pent-3-enoate
CID 134322919
tert-butyl 6-amino-6-(prop-2-enoylamino)hexanoate
CID 87692073
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
(2S)-5-(2-aminoethylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoic acid
CID 121333040

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid?
The IUPAC name of (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid (CID 160810930) is (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid?
The canonical SMILES for (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid is C=CCOC(=O)N[C@@H](CCCCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid?
The InChIKey is SEHPCQMFANYKNX-NSHDSACASA-N. The full InChI is InChI=1S/C15H25NO6/c1-5-10-21-14(20)16-11(13(18)19)8-6-7-9-12(17)22-15(2,3)4/h5,11H,1,6-10H2,2-4H3,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid?
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 160810930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).