2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid

C29H29N3O7 — CID 75218117

IUPAC2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C29H29N3O7/c1-17(2)26(27(33)30-25(28(34)35)15-18-11-13-19(14-12-18)32(37)38)31-29(36)39-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-26H,15-16H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyHFQFVQFIADRKFE-UHFFFAOYSA-N
MW531.57 g/mol
LogP4.27
Rot. Bonds10

About 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid

2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 75218117) has the molecular formula C29H29N3O7 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID75218117
Molecular FormulaC29H29N3O7
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid
SMILESCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C29H29N3O7/c1-17(2)26(27(33)30-25(28(34)35)15-18-11-13-19(14-12-18)32(37)38)31-29(36)39-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-26H,15-16H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)
InChIKeyHFQFVQFIADRKFE-UHFFFAOYSA-N
XLogP4.27
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(4-nitrophenyl)butanoic acid
CID 155906158
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoate
CID 71513076
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175915425
(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
(2S)-5-(carbamoylamino)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 70824543
(2R)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922917

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid (CID 75218117) is 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid is CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is HFQFVQFIADRKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O7/c1-17(2)26(27(33)30-25(28(34)35)15-18-11-13-19(14-12-18)32(37)38)31-29(36)39-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-26H,15-16H2,1-2H3,(H,30,33)(H,31,36)(H,34,35).
What are the key properties of 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid?
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 531.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 75218117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).