2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C27H31FN2O3 — CID 67205117

IUPAC2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)C(C)(C)Cc1ccccc1)CC2
InChIInChI=1S/C27H31FN2O3/c1-4-22(25(31)32)30-23-12-10-18(28)14-20(23)21-15-19(11-13-24(21)30)29-26(33)27(2,3)16-17-8-6-5-7-9-17/h5-10,12,14,19,22H,4,11,13,15-16H2,1-3H3,(H,29,33)(H,31,32)/t19-,22?/m0/s1
InChIKeyRNXJOHCPSLMTSO-YDNXMHBPSA-N
MW450.55 g/mol
LogP5.06
Rot. Bonds7

About 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205117) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205117
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)C(C)(C)Cc1ccccc1)CC2
InChIInChI=1S/C27H31FN2O3/c1-4-22(25(31)32)30-23-12-10-18(28)14-20(23)21-15-19(11-13-24(21)30)29-26(33)27(2,3)16-17-8-6-5-7-9-17/h5-10,12,14,19,22H,4,11,13,15-16H2,1-3H3,(H,29,33)(H,31,32)/t19-,22?/m0/s1
InChIKeyRNXJOHCPSLMTSO-YDNXMHBPSA-N
XLogP5.06
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205117) is 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)ccc31)C[C@@H](NC(=O)C(C)(C)Cc1ccccc1)CC2.
What is the InChIKey of 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is RNXJOHCPSLMTSO-YDNXMHBPSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-4-22(25(31)32)30-23-12-10-18(28)14-20(23)21-15-19(11-13-24(21)30)29-26(33)27(2,3)16-17-8-6-5-7-9-17/h5-10,12,14,19,22H,4,11,13,15-16H2,1-3H3,(H,29,33)(H,31,32)/t19-,22?/m0/s1.
What are the key properties of 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 450.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).