[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate

C29H30N2O5 — CID 102369830

IUPAC[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H30N2O5/c1-19(26(32)31(29(2,3)4)36-27(33)20-12-6-5-7-13-20)30-28(34)35-18-25-23-16-10-8-14-21(23)22-15-9-11-17-24(22)25/h5-17,19,25H,18H2,1-4H3,(H,30,34)/t19-/m0/s1
InChIKeyZGLLPDAKDBNYOJ-IBGZPJMESA-N
MW486.57 g/mol
LogP5.31
Rot. Bonds5

About [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate

[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate (PubChem CID 102369830) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate.

Molecular Properties

Compound Name[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate
PubChem CID102369830
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(OC(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H30N2O5/c1-19(26(32)31(29(2,3)4)36-27(33)20-12-6-5-7-13-20)30-28(34)35-18-25-23-16-10-8-14-21(23)22-15-9-11-17-24(22)25/h5-17,19,25H,18H2,1-4H3,(H,30,34)/t19-/m0/s1
InChIKeyZGLLPDAKDBNYOJ-IBGZPJMESA-N
XLogP5.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 165482016
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate?
The IUPAC name of [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate (CID 102369830) is [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate.
What is the SMILES notation for [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate?
The canonical SMILES for [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(OC(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate?
The InChIKey is ZGLLPDAKDBNYOJ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30N2O5/c1-19(26(32)31(29(2,3)4)36-27(33)20-12-6-5-7-13-20)30-28(34)35-18-25-23-16-10-8-14-21(23)22-15-9-11-17-24(22)25/h5-17,19,25H,18H2,1-4H3,(H,30,34)/t19-/m0/s1.
What are the key properties of [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate?
[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate has a molecular weight of 486.57 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate is sourced from PubChem (CID 102369830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).