(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate

C29H31N3O7 — CID 101169462

IUPAC(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCC(C)(C)OC[C@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31N3O7/c1-29(2,3)38-17-19(16-30-27(33)39-21-14-12-20(13-15-21)32(35)36)31-28(34)37-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,19,26H,16-18H2,1-3H3,(H,30,33)(H,31,34)/t19-/m0/s1
InChIKeyFPHCCGMBJRWUSE-IBGZPJMESA-N
MW533.58 g/mol
LogP5.41
Rot. Bonds9

About (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate

(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate (PubChem CID 101169462) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
PubChem CID101169462
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
SMILESCC(C)(C)OC[C@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H31N3O7/c1-29(2,3)38-17-19(16-30-27(33)39-21-14-12-20(13-15-21)32(35)36)31-28(34)37-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,19,26H,16-18H2,1-3H3,(H,30,33)(H,31,34)/t19-/m0/s1
InChIKeyFPHCCGMBJRWUSE-IBGZPJMESA-N
XLogP5.41
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
CID 10994199
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
9H-fluoren-9-ylmethyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl]carbamate
CID 71713845
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
CID 68569047
S-phenyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanethioate
CID 102048599
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122173621
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate (CID 101169462) is (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate is CC(C)(C)OC[C@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
The InChIKey is FPHCCGMBJRWUSE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31N3O7/c1-29(2,3)38-17-19(16-30-27(33)39-21-14-12-20(13-15-21)32(35)36)31-28(34)37-18-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,19,26H,16-18H2,1-3H3,(H,30,33)(H,31,34)/t19-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate?
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate has a molecular weight of 533.58 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate is sourced from PubChem (CID 101169462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).