(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

C25H22BrNO4 — CID 118704941

IUPAC(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)C[C@H](Cc1cccc(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22BrNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyDZMCYXYXRITKHK-SFHVURJKSA-N
MW480.36 g/mol
LogP5.37
Rot. Bonds7

About (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (PubChem CID 118704941) has the molecular formula C25H22BrNO4 and a molecular weight of 480.36 g/mol. Its IUPAC name is (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
PubChem CID118704941
Molecular FormulaC25H22BrNO4
Molecular Weight480.36 g/mol
Exact Mass479.07
IUPAC Name(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)C[C@H](Cc1cccc(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22BrNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1
InChIKeyDZMCYXYXRITKHK-SFHVURJKSA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 2734448
4-(2-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 53398025
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-fluorophenyl)butanoate
CID 7010392
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 7009821
(2S)-5-(3-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 154726576
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3S)-6-amino-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexanoic acid
CID 7010013
5-(4-bromo-3-methylphenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 103714200
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009
9H-fluoren-9-ylmethyl N-[(2S)-4-[methoxy(methyl)amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 11091521
(3R)-4-(2-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 7009826

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid (CID 118704941) is (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is O=C(O)C[C@H](Cc1cccc(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
The InChIKey is DZMCYXYXRITKHK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22BrNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid?
(3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid has a molecular weight of 480.36 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 118704941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).