(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C30H31N3O5 — CID 170451437

IUPAC(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N1CCN(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CC1
InChIInChI=1S/C30H31N3O5/c1-20(34)32-14-16-33(17-15-32)22-12-10-21(11-13-22)18-28(29(35)36)31-30(37)38-19-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,27-28H,14-19H2,1H3,(H,31,37)(H,35,36)/t28-/m0/s1
InChIKeyOJHBFHOTPLPRGP-NDEPHWFRSA-N
MW513.59 g/mol
LogP3.89
Rot. Bonds7

About (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170451437) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170451437
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Name(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N1CCN(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CC1
InChIInChI=1S/C30H31N3O5/c1-20(34)32-14-16-33(17-15-32)22-12-10-21(11-13-22)18-28(29(35)36)31-30(37)38-19-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,27-28H,14-19H2,1H3,(H,31,37)(H,35,36)/t28-/m0/s1
InChIKeyOJHBFHOTPLPRGP-NDEPHWFRSA-N
XLogP3.89
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-morpholin-4-ylphenyl)propanoic acid
CID 163207445
(2S)-3-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170451425
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-pyrazol-1-ylphenyl)propanoic acid
CID 146591605
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylpiperidin-4-yl)propanoic acid
CID 177277546
3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
CID 170451593
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170451437) is (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is CC(=O)N1CCN(c2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2)CC1.
What is the InChIKey of (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is OJHBFHOTPLPRGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-20(34)32-14-16-33(17-15-32)22-12-10-21(11-13-22)18-28(29(35)36)31-30(37)38-19-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-13,27-28H,14-19H2,1H3,(H,31,37)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 513.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170451437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).