methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate

C29H36N2O5 — CID 10743747

IUPACmethyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
SMILESCOC(=O)[C@H](C)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36N2O5/c1-18(2)16-26(27(32)30-20(4)15-14-19(3)28(33)35-5)31-29(34)36-17-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-15,18-20,25-26H,16-17H2,1-5H3,(H,30,32)(H,31,34)/b15-14+/t19-,20+,26+/m1/s1
InChIKeyBEIYDHPVQZMFFJ-VLGFJUMPSA-N
MW492.62 g/mol
LogP4.81
Rot. Bonds10

About methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate

methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate (PubChem CID 10743747) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
PubChem CID10743747
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Namemethyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate
SMILESCOC(=O)[C@H](C)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H36N2O5/c1-18(2)16-26(27(32)30-20(4)15-14-19(3)28(33)35-5)31-29(34)36-17-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-15,18-20,25-26H,16-17H2,1-5H3,(H,30,32)(H,31,34)/b15-14+/t19-,20+,26+/m1/s1
InChIKeyBEIYDHPVQZMFFJ-VLGFJUMPSA-N
XLogP4.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
ethyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]-4-methylpentanoate
CID 175774041
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(9H-fluoren-9-ylmethoxycarbonylsulfanyl)propanoyl]amino]-4-methylpentanoic acid
CID 102372045
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
9H-fluoren-9-ylmethyl N-[(2S)-1-[[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-1-hydroxybutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10747777
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2H-tetrazol-5-yl)propanoyl]amino]-4-methylpentanoate
CID 102381692
CID 101120722
CID 101120722

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate?
The IUPAC name of methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate (CID 10743747) is methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate.
What is the SMILES notation for methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate?
The canonical SMILES for methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate is COC(=O)[C@H](C)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate?
The InChIKey is BEIYDHPVQZMFFJ-VLGFJUMPSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-18(2)16-26(27(32)30-20(4)15-14-19(3)28(33)35-5)31-29(34)36-17-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-15,18-20,25-26H,16-17H2,1-5H3,(H,30,32)(H,31,34)/b15-14+/t19-,20+,26+/m1/s1.
What are the key properties of methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate?
methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate has a molecular weight of 492.62 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R,5S)-5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-2-methylhex-3-enoate is sourced from PubChem (CID 10743747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).