(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine

C32H31N5O4 — CID 155293667

IUPAC(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine
SMILESC[C@@](CN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N4O4.C13H13N/c1-19(17(24)25,11-21-23-20)22-18(26)27-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-9,16H,10-11H2,1H3,(H,22,26)(H,24,25);1-10,13H,14H2/t19-;/m0./s1
InChIKeyBYFFMAXTTQMCNP-FYZYNONXSA-N
MW549.63 g/mol
LogP6.41
Rot. Bonds8

About (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine

(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine (PubChem CID 155293667) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine.

Molecular Properties

Compound Name(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine
PubChem CID155293667
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine
SMILESC[C@@](CN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N4O4.C13H13N/c1-19(17(24)25,11-21-23-20)22-18(26)27-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-9,16H,10-11H2,1H3,(H,22,26)(H,24,25);1-10,13H,14H2/t19-;/m0./s1
InChIKeyBYFFMAXTTQMCNP-FYZYNONXSA-N
XLogP6.41
TPSA150.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
CID 59827246
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
tert-butyl (2S,5R)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxy-5-methylhexanoate
CID 11443014
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
9H-fluoren-9-ylmethyl N-[(2R)-2-fluoro-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 149150407
CID 123635365
CID 123635365
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080

Frequently Asked Questions

What is the IUPAC name of (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine?
The IUPAC name of (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine (CID 155293667) is (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine.
What is the SMILES notation for (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine?
The canonical SMILES for (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine is C[C@@](CN=[N+]=[N-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine?
The InChIKey is BYFFMAXTTQMCNP-FYZYNONXSA-N. The full InChI is InChI=1S/C19H18N4O4.C13H13N/c1-19(17(24)25,11-21-23-20)22-18(26)27-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-9,16H,10-11H2,1H3,(H,22,26)(H,24,25);1-10,13H,14H2/t19-;/m0./s1.
What are the key properties of (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine?
(2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine has a molecular weight of 549.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid;diphenylmethanamine is sourced from PubChem (CID 155293667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).