[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate

C19H28N2O6 — CID 23258207

IUPAC[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate
SMILESCC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NOCc1ccccc1
InChIInChI=1S/C19H28N2O6/c1-14(22)25-12-8-11-16(20-18(24)27-19(2,3)4)17(23)21-26-13-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-13H2,1-4H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyQDDDAVBWCICSSS-INIZCTEOSA-N
MW380.44 g/mol
LogP2.47
Rot. Bonds9

About [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate

[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate (PubChem CID 23258207) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate.

Molecular Properties

Compound Name[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate
PubChem CID23258207
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate
SMILESCC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NOCc1ccccc1
InChIInChI=1S/C19H28N2O6/c1-14(22)25-12-8-11-16(20-18(24)27-19(2,3)4)17(23)21-26-13-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-13H2,1-4H3,(H,20,24)(H,21,23)/t16-/m0/s1
InChIKeyQDDDAVBWCICSSS-INIZCTEOSA-N
XLogP2.47
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-5-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23258206
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexyl]carbamate
CID 72535040
benzyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 99658315
benzyl (2S)-2-[[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 59217779
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 70500818

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate?
The IUPAC name of [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate (CID 23258207) is [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate.
What is the SMILES notation for [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate?
The canonical SMILES for [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate is CC(=O)OCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NOCc1ccccc1.
What is the InChIKey of [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate?
The InChIKey is QDDDAVBWCICSSS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-14(22)25-12-8-11-16(20-18(24)27-19(2,3)4)17(23)21-26-13-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-13H2,1-4H3,(H,20,24)(H,21,23)/t16-/m0/s1.
What are the key properties of [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate?
[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate has a molecular weight of 380.44 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(phenylmethoxyamino)pentyl] acetate is sourced from PubChem (CID 23258207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).