(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate

C51H56N2O6 — CID 90891694

IUPAC(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(OCc1ccccc1)OCc1ccccc1.CC[C@H](N)C(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H33NO4.C18H23NO2/c1-2-31(32(36-21-24-13-5-3-6-14-24)37-22-25-15-7-4-8-16-25)34-33(35)38-23-30-28-19-11-9-17-26(28)27-18-10-12-20-29(27)30;1-2-17(19)18(20-13-15-9-5-3-6-10-15)21-14-16-11-7-4-8-12-16/h3-20,30-32H,2,21-23H2,1H3,(H,34,35);3-12,17-18H,2,13-14,19H2,1H3/t31-;17-/m10/s1
InChIKeyBKHMNLFYNWAWBP-QIIKODGJSA-N
MW793.02 g/mol
LogP10.55
Rot. Bonds19

About (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate

(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate (PubChem CID 90891694) has the molecular formula C51H56N2O6 and a molecular weight of 793.02 g/mol. Its IUPAC name is (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate
PubChem CID90891694
Molecular FormulaC51H56N2O6
Molecular Weight793.02 g/mol
Exact Mass792.41
IUPAC Name(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(OCc1ccccc1)OCc1ccccc1.CC[C@H](N)C(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C33H33NO4.C18H23NO2/c1-2-31(32(36-21-24-13-5-3-6-14-24)37-22-25-15-7-4-8-16-25)34-33(35)38-23-30-28-19-11-9-17-26(28)27-18-10-12-20-29(27)30;1-2-17(19)18(20-13-15-9-5-3-6-10-15)21-14-16-11-7-4-8-12-16/h3-20,30-32H,2,21-23H2,1H3,(H,34,35);3-12,17-18H,2,13-14,19H2,1H3/t31-;17-/m10/s1
InChIKeyBKHMNLFYNWAWBP-QIIKODGJSA-N
XLogP10.55
TPSA101.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.02
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
CID 51340604
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2R)-2-amino-4-hydroxybutanoic acid;benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate;ethane
CID 162022771
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
9H-fluoren-9-ylmethyl N-[(2S,3S)-1-formamido-3-methylpentan-2-yl]carbamate
CID 25188807
9H-fluoren-9-ylmethyl N-[(3S)-1-iodopent-1-en-3-yl]carbamate
CID 123810740
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate
CID 11633968
2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid;N-methoxymethanamine
CID 91143180
(2S)-5-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 171702819

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate?
The IUPAC name of (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate (CID 90891694) is (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate.
What is the SMILES notation for (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate?
The canonical SMILES for (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate is CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(OCc1ccccc1)OCc1ccccc1.CC[C@H](N)C(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate?
The InChIKey is BKHMNLFYNWAWBP-QIIKODGJSA-N. The full InChI is InChI=1S/C33H33NO4.C18H23NO2/c1-2-31(32(36-21-24-13-5-3-6-14-24)37-22-25-15-7-4-8-16-25)34-33(35)38-23-30-28-19-11-9-17-26(28)27-18-10-12-20-29(27)30;1-2-17(19)18(20-13-15-9-5-3-6-10-15)21-14-16-11-7-4-8-12-16/h3-20,30-32H,2,21-23H2,1H3,(H,34,35);3-12,17-18H,2,13-14,19H2,1H3/t31-;17-/m10/s1.
What are the key properties of (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate?
(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate has a molecular weight of 793.02 g/mol, XLogP of 10.55, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate is sourced from PubChem (CID 90891694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).