2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid

C16H24N2O5 — CID 90257362

IUPAC2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid
SMILESO=C(O)CN(NCCCCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O5/c19-11-7-2-1-6-10-17-18(12-15(20)21)16(22)23-13-14-8-4-3-5-9-14/h3-5,8-9,17,19H,1-2,6-7,10-13H2,(H,20,21)
InChIKeyZZXKNJIZGMEGPN-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.77
Rot. Bonds11

About 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid

2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid (PubChem CID 90257362) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid
PubChem CID90257362
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid
SMILESO=C(O)CN(NCCCCCCO)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O5/c19-11-7-2-1-6-10-17-18(12-15(20)21)16(22)23-13-14-8-4-3-5-9-14/h3-5,8-9,17,19H,1-2,6-7,10-13H2,(H,20,21)
InChIKeyZZXKNJIZGMEGPN-UHFFFAOYSA-N
XLogP1.77
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl 5-hydroxypentanoate
CID 19788674
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-(7-hydroxyheptyl)-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11080710
1-benzyl-3-(5-hydroxypentyl)urea
CID 108871315
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
benzyl N-propanoyl-N-(propylamino)carbamate
CID 150228414
benzyl N,N-dimethylcarbamate
CID 12963450
2-[2-hydroxyethyl-[2-[(6-imino-6-phenylmethoxyhexyl)amino]-2-oxoethyl]amino]acetic acid
CID 123514578
2-[2-[2-(methylamino)ethoxy]ethyl-phenylmethoxycarbonylamino]acetic acid
CID 156691230
2-(4-amino-N-phenylmethoxycarbonylanilino)acetic acid
CID 18919523

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid (CID 90257362) is 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid is O=C(O)CN(NCCCCCCO)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid?
The InChIKey is ZZXKNJIZGMEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c19-11-7-2-1-6-10-17-18(12-15(20)21)16(22)23-13-14-8-4-3-5-9-14/h3-5,8-9,17,19H,1-2,6-7,10-13H2,(H,20,21).
What are the key properties of 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid?
2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid has a molecular weight of 324.38 g/mol, XLogP of 1.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxyhexylamino)-phenylmethoxycarbonylamino]acetic acid is sourced from PubChem (CID 90257362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).