(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

C25H22ClNO4 — CID 165470059

IUPAC(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClNO4/c1-16(24(28)29)27(14-17-10-12-18(26)13-11-17)25(30)31-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyFWJQXXRFBUKYKA-INIZCTEOSA-N
MW435.91 g/mol
LogP5.56
Rot. Bonds6

About (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid

(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (PubChem CID 165470059) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
PubChem CID165470059
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22ClNO4/c1-16(24(28)29)27(14-17-10-12-18(26)13-11-17)25(30)31-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,28,29)/t16-/m0/s1
InChIKeyFWJQXXRFBUKYKA-INIZCTEOSA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid with MolForge

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Related Compounds

2-[benzyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 78063599
(2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 18650330
2-(4-chlorophenyl)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetic acid
CID 103664385
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-ynyl)amino]propanoic acid
CID 175834362
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(prop-2-enyl)amino]propanoic acid
CID 57345952
(2S)-2-[but-3-enyl(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid
CID 101472073
(2R,3R)-2-[2-(4-chlorophenyl)ethyl]-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 146517437
2-[9H-fluoren-9-ylmethoxycarbonyl(methoxycarbonyl)amino]propanoic acid
CID 174989747
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
9H-fluoren-9-ylmethyl N-[(4-chlorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 68883306
(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(pent-4-ynyl)amino]propanoic acid
CID 170987921
2-[(2-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]-3-methylbutanoic acid
CID 165470994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid (CID 165470059) is (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is C[C@@H](C(=O)O)N(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is FWJQXXRFBUKYKA-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-16(24(28)29)27(14-17-10-12-18(26)13-11-17)25(30)31-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid?
(2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 435.91 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 165470059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).