(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide

C23H28N2O5 — CID 131676586

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
SMILESCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.NC=O
InChIInChI=1S/C22H25NO4.CH3NO/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;2-1-3/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,26)(H,24,25);1H,(H2,2,3)/t20-;/m0./s1
InChIKeyLXWDLUZYHUOORP-BDQAORGHSA-N
MW412.49 g/mol
LogP3.66
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide (PubChem CID 131676586) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
PubChem CID131676586
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide
SMILESCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.NC=O
InChIInChI=1S/C22H25NO4.CH3NO/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;2-1-3/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,26)(H,24,25);1H,(H2,2,3)/t20-;/m0./s1
InChIKeyLXWDLUZYHUOORP-BDQAORGHSA-N
XLogP3.66
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;prop-2-enyl carbamate
CID 131676597
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595
tert-butyl N-methylcarbamate;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 131676601
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(hexadecanoylamino)butanoic acid
CID 138110096
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-8-methylnon-7-enoic acid
CID 171060637
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(methylamino)hexanoic acid;hydrochloride
CID 175987361
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]pentanedioic acid
CID 175837350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide (CID 131676586) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide is CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.NC=O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide?
The InChIKey is LXWDLUZYHUOORP-BDQAORGHSA-N. The full InChI is InChI=1S/C22H25NO4.CH3NO/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19;2-1-3/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,26)(H,24,25);1H,(H2,2,3)/t20-;/m0./s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid;formamide has a molecular weight of 412.49 g/mol, XLogP of 3.66, 8 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)heptanoic acid;formamide is sourced from PubChem (CID 131676586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).