(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H20BrNO4 — CID 91810276

IUPAC(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)21(23(27)28)13-26-24(29)30-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKeyKIFIKVVGKMSJRH-OAQYLSRUSA-N
MW466.33 g/mol
LogP5.16
Rot. Bonds6

About (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 91810276) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID91810276
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)21(23(27)28)13-26-24(29)30-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t21-/m1/s1
InChIKeyKIFIKVVGKMSJRH-OAQYLSRUSA-N
XLogP5.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 91810266
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-2-ylpropanoic acid
CID 94011410
2-(4-bromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 24729690
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
(2S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-hydroxypropanoic acid
CID 118704938
2,3-bis(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 5193992
9H-fluoren-9-ylmethyl N-[4-(4-bromophenyl)but-3-enyl]carbamate
CID 170493276
9H-fluoren-9-ylmethyl N-(3-hydroxy-2-methylpropyl)carbamate
CID 53397686
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 91810276) is (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC[C@@H](C(=O)O)c1ccc(Br)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is KIFIKVVGKMSJRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)21(23(27)28)13-26-24(29)30-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t21-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 466.33 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 91810276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).