methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate

C29H29N3O7 — CID 59015249

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29N3O7/c1-38-28(34)26(12-6-7-17-30-27(33)19-13-15-20(16-14-19)32(36)37)31-29(35)39-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,35)/t26-/m0/s1
InChIKeyCZPGJWQLJALJHS-SANMLTNESA-N
MW531.57 g/mol
LogP4.58
Rot. Bonds11

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate (PubChem CID 59015249) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
PubChem CID59015249
Molecular FormulaC29H29N3O7
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H29N3O7/c1-38-28(34)26(12-6-7-17-30-27(33)19-13-15-20(16-14-19)32(36)37)31-29(35)39-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,35)/t26-/m0/s1
InChIKeyCZPGJWQLJALJHS-SANMLTNESA-N
XLogP4.58
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
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'}

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Related Compounds

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
CID 74223024
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 178156738
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate
CID 11239375
6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 155885838
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate (CID 59015249) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate?
The InChIKey is CZPGJWQLJALJHS-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N3O7/c1-38-28(34)26(12-6-7-17-30-27(33)19-13-15-20(16-14-19)32(36)37)31-29(35)39-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26H,6-7,12,17-18H2,1H3,(H,30,33)(H,31,35)/t26-/m0/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate has a molecular weight of 531.57 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate is sourced from PubChem (CID 59015249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).