(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid

C29H31NO4 — CID 170899360

IUPAC(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C29H31NO4/c1-19(2)14-20-8-7-9-21(15-20)16-22(28(31)32)17-30-29(33)34-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-13,15,19,22,27H,14,16-18H2,1-2H3,(H,30,33)(H,31,32)/t22-/m1/s1
InChIKeyGODFDQALCHIZRL-JOCHJYFZSA-N
MW457.57 g/mol
LogP5.67
Rot. Bonds9

About (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid

(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 170899360) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
PubChem CID170899360
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)Cc1cccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C29H31NO4/c1-19(2)14-20-8-7-9-21(15-20)16-22(28(31)32)17-30-29(33)34-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-13,15,19,22,27H,14,16-18H2,1-2H3,(H,30,33)(H,31,32)/t22-/m1/s1
InChIKeyGODFDQALCHIZRL-JOCHJYFZSA-N
XLogP5.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid with MolForge

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Related Compounds

2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 165471628
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(4-methoxyphenyl)propanoic acid
CID 7014947
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 155487047
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 103747678
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(1H-indol-3-yl)propanoic acid
CID 156757873
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid (CID 170899360) is (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1cccc(C[C@H](CNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is GODFDQALCHIZRL-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H31NO4/c1-19(2)14-20-8-7-9-21(15-20)16-22(28(31)32)17-30-29(33)34-18-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-13,15,19,22,27H,14,16-18H2,1-2H3,(H,30,33)(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 457.57 g/mol, XLogP of 5.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 170899360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).