2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid

C15H20N2O5 — CID 13341253

IUPAC2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=CNC(CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c18-11-17-13(14(19)20)8-4-5-9-16-15(21)22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,16,21)(H,17,18)(H,19,20)
InChIKeyWONKQTJCLMIQHY-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.28
Rot. Bonds10

About 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid

2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 13341253) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID13341253
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=CNC(CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C15H20N2O5/c18-11-17-13(14(19)20)8-4-5-9-16-15(21)22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,16,21)(H,17,18)(H,19,20)
InChIKeyWONKQTJCLMIQHY-UHFFFAOYSA-N
XLogP1.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.28
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'}

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Related Compounds

2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxy-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
CID 50914012
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-(6-methylheptyl)carbamate
CID 59918495

Frequently Asked Questions

What is the IUPAC name of 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 13341253) is 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid is O=CNC(CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WONKQTJCLMIQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c18-11-17-13(14(19)20)8-4-5-9-16-15(21)22-10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid?
2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of 1.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 13341253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).