methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate

C26H24N4O7 — CID 20600846

IUPACmethyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N4O7/c1-36-24(31)14-23(16-7-6-8-17(13-16)30(34)35)27-25(32)28-29-26(33)37-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,29,33)(H2,27,28,32)
InChIKeyUIUDBBJFWVWPNC-UHFFFAOYSA-N
MW504.50 g/mol
LogP3.95
Rot. Bonds7

About methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate

methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate (PubChem CID 20600846) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate
PubChem CID20600846
Molecular FormulaC26H24N4O7
Molecular Weight504.50 g/mol
Exact Mass504.16
IUPAC Namemethyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N4O7/c1-36-24(31)14-23(16-7-6-8-17(13-16)30(34)35)27-25(32)28-29-26(33)37-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,29,33)(H2,27,28,32)
InChIKeyUIUDBBJFWVWPNC-UHFFFAOYSA-N
XLogP3.95
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.50
LogP ≤ 53.95
H-Bond Donors ≤ 53
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

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-hydroxyphenyl)propanoate
CID 7023348
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-nitrophenyl)butanoic acid
CID 171702971
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103841394
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
(3S)-3-(3,4-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 7174494
(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
methyl (3S)-3-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 11784622

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate?
The IUPAC name of methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate (CID 20600846) is methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate is COC(=O)CC(NC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate?
The InChIKey is UIUDBBJFWVWPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-36-24(31)14-23(16-7-6-8-17(13-16)30(34)35)27-25(32)28-29-26(33)37-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,29,33)(H2,27,28,32).
What are the key properties of methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate?
methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate has a molecular weight of 504.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(9H-fluoren-9-ylmethoxycarbonylamino)carbamoylamino]-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 20600846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).