(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid

C44H44N2O6 — CID 11636178

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H44N2O6/c1-30(2)27-40(42(48)49)46(3)41(47)39(45-43(50)51-28-38-36-25-15-13-23-34(36)35-24-14-16-26-37(35)38)29-52-44(31-17-7-4-8-18-31,32-19-9-5-10-20-32)33-21-11-6-12-22-33/h4-26,30,38-40H,27-29H2,1-3H3,(H,45,50)(H,48,49)/t39-,40-/m0/s1
InChIKeyHVWUXSUEBRAQOI-ZAQUEYBZSA-N
MW696.84 g/mol
LogP7.86
Rot. Bonds14

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid (PubChem CID 11636178) has the molecular formula C44H44N2O6 and a molecular weight of 696.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
PubChem CID11636178
Molecular FormulaC44H44N2O6
Molecular Weight696.84 g/mol
Exact Mass696.32
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H44N2O6/c1-30(2)27-40(42(48)49)46(3)41(47)39(45-43(50)51-28-38-36-25-15-13-23-34(36)35-24-14-16-26-37(35)38)29-52-44(31-17-7-4-8-18-31,32-19-9-5-10-20-32)33-21-11-6-12-22-33/h4-26,30,38-40H,27-29H2,1-3H3,(H,45,50)(H,48,49)/t39-,40-/m0/s1
InChIKeyHVWUXSUEBRAQOI-ZAQUEYBZSA-N
XLogP7.86
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

bis(4-methylphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoate
CID 51341199
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 166550126
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
[[4-(methylcarbamoyl)phenyl]-diphenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 51341573
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 118536535
(2S,4S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,5-dimethylhexanoic acid
CID 10714874
3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4,4-difluorobutanoyl]-methylamino]-2-methylpropanoic acid
CID 165478850
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxybutanoic acid
CID 53394879
(2S)-3-[(2S)-2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 67718398
(3S)-4-(dimethylamino)-3-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-oxobutanoic acid
CID 167140710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid (CID 11636178) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid?
The InChIKey is HVWUXSUEBRAQOI-ZAQUEYBZSA-N. The full InChI is InChI=1S/C44H44N2O6/c1-30(2)27-40(42(48)49)46(3)41(47)39(45-43(50)51-28-38-36-25-15-13-23-34(36)35-24-14-16-26-37(35)38)29-52-44(31-17-7-4-8-18-31,32-19-9-5-10-20-32)33-21-11-6-12-22-33/h4-26,30,38-40H,27-29H2,1-3H3,(H,45,50)(H,48,49)/t39-,40-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 696.84 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 11636178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).