(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate

C33H46N2O7 — CID 18392083

IUPAC(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30(36)28-22-23-31(29(24-28)35(39)40)42-32(37)26(2)34-33(38)41-25-27-19-16-15-17-20-27/h15-17,19-20,22-24,26H,3-14,18,21,25H2,1-2H3,(H,34,38)/t26-/m0/s1
InChIKeyHHDQHMUBJPKPFZ-SANMLTNESA-N
MW582.74 g/mol
LogP8.48
Rot. Bonds21

About (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate

(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 18392083) has the molecular formula C33H46N2O7 and a molecular weight of 582.74 g/mol. Its IUPAC name is (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID18392083
Molecular FormulaC33H46N2O7
Molecular Weight582.74 g/mol
Exact Mass582.33
IUPAC Name(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C33H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30(36)28-22-23-31(29(24-28)35(39)40)42-32(37)26(2)34-33(38)41-25-27-19-16-15-17-20-27/h15-17,19-20,22-24,26H,3-14,18,21,25H2,1-2H3,(H,34,38)/t26-/m0/s1
InChIKeyHHDQHMUBJPKPFZ-SANMLTNESA-N
XLogP8.48
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(4S)-3-methyl-5-oxoundecan-4-yl]carbamate
CID 10688108
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 67654801
benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
CID 140853677
(2-butan-2-ylphenyl) 2-(phenylmethoxycarbonylamino)propanoate
CID 141165166
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(2-nitrophenyl) hexadecanoate
CID 4072416
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916

Frequently Asked Questions

What is the IUPAC name of (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate (CID 18392083) is (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCC(=O)c1ccc(OC(=O)[C@H](C)NC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HHDQHMUBJPKPFZ-SANMLTNESA-N. The full InChI is InChI=1S/C33H46N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-30(36)28-22-23-31(29(24-28)35(39)40)42-32(37)26(2)34-33(38)41-25-27-19-16-15-17-20-27/h15-17,19-20,22-24,26H,3-14,18,21,25H2,1-2H3,(H,34,38)/t26-/m0/s1.
What are the key properties of (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate?
(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 582.74 g/mol, XLogP of 8.48, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 18392083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).