(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

C23H28N4O4 — CID 71433908

IUPAC(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCN(C)/C(N)=N/CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H28N4O4/c1-27(2)22(24)25-13-7-12-20(21(28)29)26-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H2,24,25)(H,26,30)(H,28,29)/t20-/m1/s1
InChIKeyQXAXLSMKNHJDNM-HXUWFJFHSA-N
MW424.50 g/mol
LogP2.63
Rot. Bonds8

About (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (PubChem CID 71433908) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
PubChem CID71433908
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
SMILESCN(C)/C(N)=N/CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C23H28N4O4/c1-27(2)22(24)25-13-7-12-20(21(28)29)26-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H2,24,25)(H,26,30)(H,28,29)/t20-/m1/s1
InChIKeyQXAXLSMKNHJDNM-HXUWFJFHSA-N
XLogP2.63
TPSA117.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.63
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-(diaminomethylideneamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 122173526
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
5-[[amino-[(4-methylphenyl)sulfanylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 144582079
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptanoic acid
CID 103819744
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methoxypentanoic acid
CID 124508880
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[methyl(2-phenylethyl)amino]pentanoic acid
CID 118936086
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-6-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 25146063
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;tetramethylazanium;chloride
CID 131676595

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid (CID 71433908) is (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is CN(C)/C(N)=N/CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
The InChIKey is QXAXLSMKNHJDNM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-27(2)22(24)25-13-7-12-20(21(28)29)26-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H2,24,25)(H,26,30)(H,28,29)/t20-/m1/s1.
What are the key properties of (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid?
(2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid has a molecular weight of 424.50 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino(dimethylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 71433908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).