(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C27H24ClNO5 — CID 171746367

IUPAC(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1cc(Cl)ccc1OC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24ClNO5/c28-17-9-12-25(34-18-10-11-18)16(13-17)14-24(26(30)31)29-27(32)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-9,12-13,18,23-24H,10-11,14-15H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyLCTJWDQUBAPOTH-DEOSSOPVSA-N
MW477.94 g/mol
LogP5.42
Rot. Bonds8

About (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 171746367) has the molecular formula C27H24ClNO5 and a molecular weight of 477.94 g/mol. Its IUPAC name is (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID171746367
Molecular FormulaC27H24ClNO5
Molecular Weight477.94 g/mol
Exact Mass477.13
IUPAC Name(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1cc(Cl)ccc1OC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H24ClNO5/c28-17-9-12-25(34-18-10-11-18)16(13-17)14-24(26(30)31)29-27(32)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-9,12-13,18,23-24H,10-11,14-15H2,(H,29,32)(H,30,31)/t24-/m0/s1
InChIKeyLCTJWDQUBAPOTH-DEOSSOPVSA-N
XLogP5.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.94
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(6-chloro-1H-indol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 46781641
(2S)-3-[5-chloro-2-(1,3-thiazol-2-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 171746590
3-(2,3-dichlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103666314
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882587
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2S)-3-[5-chloro-2-(triazol-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 171746243
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-[4,5-dichloro-2-(trifluoromethyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882128
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 171746367) is (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1cc(Cl)ccc1OC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is LCTJWDQUBAPOTH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24ClNO5/c28-17-9-12-25(34-18-10-11-18)16(13-17)14-24(26(30)31)29-27(32)33-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-9,12-13,18,23-24H,10-11,14-15H2,(H,29,32)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 477.94 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-chloro-2-cyclopropyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 171746367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).