(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide

C18H30N4O2 — CID 118485925

IUPAC(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide
SMILESCNCCCCCCNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H30N4O2/c1-20-11-7-2-3-8-12-21-17(23)14-22-18(24)16(19)13-15-9-5-4-6-10-15/h4-6,9-10,16,20H,2-3,7-8,11-14,19H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyZWQYOTPYCNOXBQ-INIZCTEOSA-N
MW334.46 g/mol
LogP0.57
Rot. Bonds12

About (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 118485925) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide
PubChem CID118485925
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide
SMILESCNCCCCCCNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C18H30N4O2/c1-20-11-7-2-3-8-12-21-17(23)14-22-18(24)16(19)13-15-9-5-4-6-10-15/h4-6,9-10,16,20H,2-3,7-8,11-14,19H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyZWQYOTPYCNOXBQ-INIZCTEOSA-N
XLogP0.57
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(8-aminooctyl)-3-phenylpropanamide
CID 134824441
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
(2S)-2-amino-N-(5-methylhexyl)-3-phenylpropanamide
CID 81433070
2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119274169
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
(2R)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide
CID 103796033
(2S)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide;hydrochloride
CID 119308000
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
2-(methylamino)-N-[6-(methylamino)hexyl]-3-phenylpropanamide
CID 172626022

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide (CID 118485925) is (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide is CNCCCCCCNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is ZWQYOTPYCNOXBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-20-11-7-2-3-8-12-21-17(23)14-22-18(24)16(19)13-15-9-5-4-6-10-15/h4-6,9-10,16,20H,2-3,7-8,11-14,19H2,1H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 334.46 g/mol, XLogP of 0.57, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[6-(methylamino)hexylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 118485925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).