2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid

C21H23N5O6 — CID 170920576

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
SMILESNC(=N[N+](=O)[O-])NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H23N5O6/c22-20(25-26(30)31)23-11-5-10-18(19(27)28)24-21(29)32-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,29)(H,27,28)(H3,22,23,25)
InChIKeyRXMHIKWOZKQXCJ-UHFFFAOYSA-N
MW441.44 g/mol
LogP1.85
Rot. Bonds9

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid (PubChem CID 170920576) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
PubChem CID170920576
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
SMILESNC(=N[N+](=O)[O-])NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H23N5O6/c22-20(25-26(30)31)23-11-5-10-18(19(27)28)24-21(29)32-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,29)(H,27,28)(H3,22,23,25)
InChIKeyRXMHIKWOZKQXCJ-UHFFFAOYSA-N
XLogP1.85
TPSA169.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 46737316
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
(2S)-5-[(N,N'-dimethylcarbamimidoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;hydrochloride
CID 56777147
9H-fluoren-9-ylmethyl N-[1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]carbamate
CID 155321616
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 170738211
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid (CID 170920576) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid is NC(=N[N+](=O)[O-])NCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid?
The InChIKey is RXMHIKWOZKQXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c22-20(25-26(30)31)23-11-5-10-18(19(27)28)24-21(29)32-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,24,29)(H,27,28)(H3,22,23,25).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid has a molecular weight of 441.44 g/mol, XLogP of 1.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid is sourced from PubChem (CID 170920576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).