benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate

C30H34N2O4 — CID 118409408

IUPACbenzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
SMILESCC(C)C[C@@H](CNCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H34N2O4/c1-21(2)16-23(17-31-18-29(33)35-19-22-10-4-3-5-11-22)32-30(34)36-20-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h3-15,21,23,28,31H,16-20H2,1-2H3,(H,32,34)/t23-/m0/s1
InChIKeyDXKTXNDTLCGGHM-QHCPKHFHSA-N
MW486.61 g/mol
LogP5.27
Rot. Bonds11

About benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate

benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate (PubChem CID 118409408) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
PubChem CID118409408
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Namebenzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate
SMILESCC(C)C[C@@H](CNCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H34N2O4/c1-21(2)16-23(17-31-18-29(33)35-19-22-10-4-3-5-11-22)32-30(34)36-20-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h3-15,21,23,28,31H,16-20H2,1-2H3,(H,32,34)/t23-/m0/s1
InChIKeyDXKTXNDTLCGGHM-QHCPKHFHSA-N
XLogP5.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-5-phenylpentanoic acid
CID 118431285
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoate
CID 134214563
[4-[4-[4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]oxymethyl]phenyl]buta-1,3-diynyl]phenyl]methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate
CID 101475543
(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoylamino]-4-methylpentanoic acid
CID 165456603
2-iodoethyl 2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(2-methoxyethoxy)ethoxy]propyl]amino]acetate
CID 175867215
benzyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]methoxy]acetate
CID 175596135
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-2-[[(2S)-2-[(2R)-2-[[(2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-4-methylpentanoyl]amino]-3-methylbutanoyl]oxypropanoyl]amino]-3-methylbutanoate
CID 134214569

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate (CID 118409408) is benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate is CC(C)C[C@@H](CNCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate?
The InChIKey is DXKTXNDTLCGGHM-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-21(2)16-23(17-31-18-29(33)35-19-22-10-4-3-5-11-22)32-30(34)36-20-28-26-14-8-6-12-24(26)25-13-7-9-15-27(25)28/h3-15,21,23,28,31H,16-20H2,1-2H3,(H,32,34)/t23-/m0/s1.
What are the key properties of benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate?
benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate has a molecular weight of 486.61 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentyl]amino]acetate is sourced from PubChem (CID 118409408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).