[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

C32H29N3O4 — CID 44890403

IUPAC[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESCc1ccc(/C(N)=N\OC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C32H29N3O4/c1-21-15-17-23(18-16-21)30(33)35-39-31(36)29(19-22-9-3-2-4-10-22)34-32(37)38-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h2-18,28-29H,19-20H2,1H3,(H2,33,35)(H,34,37)/t29-/m0/s1
InChIKeyFOMXSAIEGDWMNQ-LJAQVGFWSA-N
MW519.60 g/mol
LogP5.31
Rot. Bonds8

About [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 44890403) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
PubChem CID44890403
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESCc1ccc(/C(N)=N\OC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C32H29N3O4/c1-21-15-17-23(18-16-21)30(33)35-39-31(36)29(19-22-9-3-2-4-10-22)34-32(37)38-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h2-18,28-29H,19-20H2,1H3,(H2,33,35)(H,34,37)/t29-/m0/s1
InChIKeyFOMXSAIEGDWMNQ-LJAQVGFWSA-N
XLogP5.31
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11049741
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]propanoic acid
CID 74223802
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (CID 44890403) is [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is Cc1ccc(/C(N)=N\OC(=O)[C@H](Cc2ccccc2)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is FOMXSAIEGDWMNQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-21-15-17-23(18-16-21)30(33)35-39-31(36)29(19-22-9-3-2-4-10-22)34-32(37)38-20-28-26-13-7-5-11-24(26)25-12-6-8-14-27(25)28/h2-18,28-29H,19-20H2,1H3,(H2,33,35)(H,34,37)/t29-/m0/s1.
What are the key properties of [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
[(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 519.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-methylphenyl)methylidene]amino] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 44890403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).