(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

C29H31NO4 — CID 57349755

IUPAC(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESCC(C)(C)c1ccc(CC(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31NO4/c1-29(2,3)19-14-12-18(13-15-19)16-25(30)26(27(31)32)28(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-26H,16-17,30H2,1-3H3,(H,31,32)/t25?,26-/m0/s1
InChIKeyYVMKUNOJJNRDQX-AMVUTOCUSA-N
MW457.57 g/mol
LogP4.91
Rot. Bonds7

About (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid

(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (PubChem CID 57349755) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
PubChem CID57349755
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
SMILESCC(C)(C)c1ccc(CC(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H31NO4/c1-29(2,3)19-14-12-18(13-15-19)16-25(30)26(27(31)32)28(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-26H,16-17,30H2,1-3H3,(H,31,32)/t25?,26-/m0/s1
InChIKeyYVMKUNOJJNRDQX-AMVUTOCUSA-N
XLogP4.91
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-iodophenyl)butanoic acid
CID 53444975
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-methylphenyl)butanoic acid
CID 56923907
(2R,3R)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pentanoic acid
CID 97114151
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
(2S)-3-amino-4-(3-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923908
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(3-fluorophenyl)butanoic acid
CID 53445004
(2S)-3-amino-4-(2-chlorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923903
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
(2R)-2-[amino(phenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57371029
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4,4-dimethyl-3-(methylamino)pentanoic acid
CID 170896980
2-[amino-[4-(trifluoromethyl)phenyl]methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 53445043

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The IUPAC name of (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid (CID 57349755) is (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid.
What is the SMILES notation for (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The canonical SMILES for (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is CC(C)(C)c1ccc(CC(N)[C@@H](C(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
The InChIKey is YVMKUNOJJNRDQX-AMVUTOCUSA-N. The full InChI is InChI=1S/C29H31NO4/c1-29(2,3)19-14-12-18(13-15-19)16-25(30)26(27(31)32)28(33)34-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-26H,16-17,30H2,1-3H3,(H,31,32)/t25?,26-/m0/s1.
What are the key properties of (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid?
(2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid has a molecular weight of 457.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-4-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid is sourced from PubChem (CID 57349755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).