ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate

C32H36N2O5 — CID 69351608

IUPACethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC
InChIInChI=1S/C32H36N2O5/c1-4-22(3)30(31(36)34(20-29(35)38-5-2)19-23-13-7-6-8-14-23)33-32(37)39-21-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,22,28,30H,4-5,19-21H2,1-3H3,(H,33,37)/t22?,30-/m0/s1
InChIKeyDDRJXNBFWOPDCY-YBJSGSKQSA-N
MW528.65 g/mol
LogP5.53
Rot. Bonds11

About ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate

ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate (PubChem CID 69351608) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
PubChem CID69351608
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Nameethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC
InChIInChI=1S/C32H36N2O5/c1-4-22(3)30(31(36)34(20-29(35)38-5-2)19-23-13-7-6-8-14-23)33-32(37)39-21-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,22,28,30H,4-5,19-21H2,1-3H3,(H,33,37)/t22?,30-/m0/s1
InChIKeyDDRJXNBFWOPDCY-YBJSGSKQSA-N
XLogP5.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate with MolForge

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Related Compounds

ethyl 3-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoate
CID 155933486
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992514
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoate
CID 6992511
(2S)-2-[(2-aminoacetyl)-[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 174521416
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
2-[[3-[benzyl(methyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-butan-2-ylamino]acetic acid
CID 165478783
[(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 171600883
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate (CID 69351608) is ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC.
What is the InChIKey of ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
The InChIKey is DDRJXNBFWOPDCY-YBJSGSKQSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-4-22(3)30(31(36)34(20-29(35)38-5-2)19-23-13-7-6-8-14-23)33-32(37)39-21-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,22,28,30H,4-5,19-21H2,1-3H3,(H,33,37)/t22?,30-/m0/s1.
What are the key properties of ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate?
ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate has a molecular weight of 528.65 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 69351608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).