9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H33N3O5 — CID 175025694

IUPAC9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(CO)cc1)[C@@H](C)C(N)=O
InChIInChI=1S/C30H33N3O5/c1-18(2)27(29(36)33(19(3)28(31)35)21-14-12-20(16-34)13-15-21)32-30(37)38-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18-19,26-27,34H,16-17H2,1-3H3,(H2,31,35)(H,32,37)/t19-,27+/m0/s1
InChIKeyWJRCGFGOMNDUFV-UZTOHYMASA-N
MW515.61 g/mol
LogP3.95
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 175025694) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID175025694
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Name9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(CO)cc1)[C@@H](C)C(N)=O
InChIInChI=1S/C30H33N3O5/c1-18(2)27(29(36)33(19(3)28(31)35)21-14-12-20(16-34)13-15-21)32-30(37)38-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18-19,26-27,34H,16-17H2,1-3H3,(H2,31,35)(H,32,37)/t19-,27+/m0/s1
InChIKeyWJRCGFGOMNDUFV-UZTOHYMASA-N
XLogP3.95
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 137319848
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
9H-fluoren-9-ylmethyl N-[(2S)-1-fluoro-3-methyl-1-oxobutan-2-yl]carbamate
CID 14777674
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
(4-phenylmethoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 54084529
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536459
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxypropanoic acid
CID 23387354
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 175025694) is 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N(c1ccc(CO)cc1)[C@@H](C)C(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WJRCGFGOMNDUFV-UZTOHYMASA-N. The full InChI is InChI=1S/C30H33N3O5/c1-18(2)27(29(36)33(19(3)28(31)35)21-14-12-20(16-34)13-15-21)32-30(37)38-17-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,18-19,26-27,34H,16-17H2,1-3H3,(H2,31,35)(H,32,37)/t19-,27+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 515.61 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2R)-1-[N-[(2S)-1-amino-1-oxopropan-2-yl]-4-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 175025694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).