(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid

C23H26N2O4 — CID 118422935

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
SMILES[H]/N=C/CCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H26N2O4/c1-23(21(26)27,13-7-2-8-14-24)25-22(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,14,20,24H,2,7-8,13,15H2,1H3,(H,25,28)(H,26,27)/b24-14+/t23-/m0/s1
InChIKeyYVKFYNPKKYFYLK-NHMXVPMISA-N
MW394.47 g/mol
LogP4.58
Rot. Bonds9

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid (PubChem CID 118422935) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
PubChem CID118422935
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
SMILES[H]/N=C/CCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H26N2O4/c1-23(21(26)27,13-7-2-8-14-24)25-22(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,14,20,24H,2,7-8,13,15H2,1H3,(H,25,28)(H,26,27)/b24-14+/t23-/m0/s1
InChIKeyYVKFYNPKKYFYLK-NHMXVPMISA-N
XLogP4.58
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 25132218
(2S)-5-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoic acid
CID 59827246
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanedioic acid
CID 56924002
3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 104866483
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-methylsulfonylpropanoic acid
CID 91128209
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpent-4-ynoic acid
CID 51885237
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-prop-2-enoxypropanoic acid
CID 58027950
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
CID 122418787
(2S)-3-cyclohexyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoic acid
CID 154724956
CID 123635365
CID 123635365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid (CID 118422935) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid is [H]/N=C/CCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid?
The InChIKey is YVKFYNPKKYFYLK-NHMXVPMISA-N. The full InChI is InChI=1S/C23H26N2O4/c1-23(21(26)27,13-7-2-8-14-24)25-22(28)29-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,14,20,24H,2,7-8,13,15H2,1H3,(H,25,28)(H,26,27)/b24-14+/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid has a molecular weight of 394.47 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid is sourced from PubChem (CID 118422935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).