[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate

C22H31NO5 — CID 53354852

IUPAC[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C=C)OCc1ccccc1
InChIInChI=1S/C22H31NO5/c1-7-12-19(27-16(3)24)20(23-21(25)28-22(4,5)6)18(8-2)26-15-17-13-10-9-11-14-17/h7-11,13-14,18-20H,1-2,12,15H2,3-6H3,(H,23,25)/t18-,19-,20+/m0/s1
InChIKeyBLMJXDYSCIEILU-SLFFLAALSA-N
MW389.49 g/mol
LogP4.16
Rot. Bonds10

About [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate

[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate (PubChem CID 53354852) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate.

Molecular Properties

Compound Name[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
PubChem CID53354852
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Name[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate
SMILESC=CC[C@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C=C)OCc1ccccc1
InChIInChI=1S/C22H31NO5/c1-7-12-19(27-16(3)24)20(23-21(25)28-22(4,5)6)18(8-2)26-15-17-13-10-9-11-14-17/h7-11,13-14,18-20H,1-2,12,15H2,3-6H3,(H,23,25)/t18-,19-,20+/m0/s1
InChIKeyBLMJXDYSCIEILU-SLFFLAALSA-N
XLogP4.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
tert-butyl N-[(2S,3R)-3-phenylmethoxy-1-phenylsulfanylhex-5-en-2-yl]carbamate
CID 71527412
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
[(5S,6S,7S,8R)-6,7,8-tris(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 15498900
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
1-O-benzyl 4-O-prop-2-enyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylbutanedioate
CID 59932699
tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450325
tert-butyl N-(3-hydroxy-1,1-diphenylhex-5-en-2-yl)carbamate
CID 19420331
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
4-O-tert-butyl 1-O-[(2S,3R)-3-phenylmethoxyhex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 157380903
[(5R,6S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-6,7-bis(phenylmethoxy)deca-1,9-dien-5-yl] acetate
CID 10697681
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate?
The IUPAC name of [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate (CID 53354852) is [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate.
What is the SMILES notation for [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate?
The canonical SMILES for [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate is C=CC[C@H](OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@H](C=C)OCc1ccccc1.
What is the InChIKey of [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate?
The InChIKey is BLMJXDYSCIEILU-SLFFLAALSA-N. The full InChI is InChI=1S/C22H31NO5/c1-7-12-19(27-16(3)24)20(23-21(25)28-22(4,5)6)18(8-2)26-15-17-13-10-9-11-14-17/h7-11,13-14,18-20H,1-2,12,15H2,3-6H3,(H,23,25)/t18-,19-,20+/m0/s1.
What are the key properties of [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate?
[(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate has a molecular weight of 389.49 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyocta-1,7-dien-4-yl] acetate is sourced from PubChem (CID 53354852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).