2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid

C17H24N2O4 — CID 19736905

IUPAC2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid
SMILESC=CCC(N)(CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-2-10-17(18,15(20)21)11-6-7-12-19-16(22)23-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13,18H2,(H,19,22)(H,20,21)
InChIKeyKTVAGUCXAGRKHQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.44
Rot. Bonds10

About 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid

2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid (PubChem CID 19736905) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid
PubChem CID19736905
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid
SMILESC=CCC(N)(CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O4/c1-2-10-17(18,15(20)21)11-6-7-12-19-16(22)23-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13,18H2,(H,19,22)(H,20,21)
InChIKeyKTVAGUCXAGRKHQ-UHFFFAOYSA-N
XLogP2.44
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(5-aminooxypentyl)carbamate;hydrochloride
CID 165436022
benzyl N-[(4R)-4-hydroxyhex-5-enyl]carbamate
CID 162413576
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl 2-amino-2-[2-(phenylmethoxycarbonylamino)ethyl]hexanoate
CID 152646793
benzyl N-[4-(4-aminobutylamino)butyl]carbamate
CID 155065832
benzyl N-(3-aminopropyl)carbamate;hydron;chloride
CID 44828785
benzyl N-(4-isocyanobutyl)carbamate
CID 66524029

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid?
The IUPAC name of 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid (CID 19736905) is 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid.
What is the SMILES notation for 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid?
The canonical SMILES for 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid is C=CCC(N)(CCCCNC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid?
The InChIKey is KTVAGUCXAGRKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-10-17(18,15(20)21)11-6-7-12-19-16(22)23-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13,18H2,(H,19,22)(H,20,21).
What are the key properties of 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid?
2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(phenylmethoxycarbonylamino)-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 19736905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).