5-(prop-2-ynoxycarbonylamino)pentanoic acid

C9H13NO4 — CID 144787697

IUPAC5-(prop-2-ynoxycarbonylamino)pentanoic acid
SMILESC#CCOC(=O)NCCCCC(=O)O
InChIInChI=1S/C9H13NO4/c1-2-7-14-9(13)10-6-4-3-5-8(11)12/h1H,3-7H2,(H,10,13)(H,11,12)
InChIKeyWBCLCQOTIYTYLX-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.60
Rot. Bonds6

About 5-(prop-2-ynoxycarbonylamino)pentanoic acid

5-(prop-2-ynoxycarbonylamino)pentanoic acid (PubChem CID 144787697) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(prop-2-ynoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-(prop-2-ynoxycarbonylamino)pentanoic acid
PubChem CID144787697
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name5-(prop-2-ynoxycarbonylamino)pentanoic acid
SMILESC#CCOC(=O)NCCCCC(=O)O
InChIInChI=1S/C9H13NO4/c1-2-7-14-9(13)10-6-4-3-5-8(11)12/h1H,3-7H2,(H,10,13)(H,11,12)
InChIKeyWBCLCQOTIYTYLX-UHFFFAOYSA-N
XLogP0.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl N-[6-(methylamino)hexyl]carbamate
CID 145294599
2,6-bis(prop-2-ynoxycarbonylamino)hexanoic acid
CID 90390791
6-(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 170252830
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
6-(prop-2-ynylcarbamoyloxy)hexanoic acid
CID 144591332
tetradecyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91721442
heptyl 3-(prop-2-ynoxycarbonylamino)propanoate
CID 91693403
6-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]hexanoic acid
CID 143847677
5-[2-[2-[2-[2-[2-[2-[3-(2-prop-2-ynoxyethylamino)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 122688280
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
ethyl N-(3-prop-2-ynoxypropyl)carbamate
CID 142615983

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-ynoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-(prop-2-ynoxycarbonylamino)pentanoic acid (CID 144787697) is 5-(prop-2-ynoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-(prop-2-ynoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-(prop-2-ynoxycarbonylamino)pentanoic acid is C#CCOC(=O)NCCCCC(=O)O.
What is the InChIKey of 5-(prop-2-ynoxycarbonylamino)pentanoic acid?
The InChIKey is WBCLCQOTIYTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-7-14-9(13)10-6-4-3-5-8(11)12/h1H,3-7H2,(H,10,13)(H,11,12).
What are the key properties of 5-(prop-2-ynoxycarbonylamino)pentanoic acid?
5-(prop-2-ynoxycarbonylamino)pentanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-ynoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 144787697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).