(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide

C22H28N4O5 — CID 90930744

IUPAC(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)NC(=O)Cc1ccccc1OCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C22H28N4O5/c23-18(13-15-7-9-17(27)10-8-15)21(29)25-11-3-4-12-31-19-6-2-1-5-16(19)14-20(28)26-22(24)30/h1-2,5-10,18,27H,3-4,11-14,23H2,(H,25,29)(H3,24,26,28,30)/t18-/m0/s1
InChIKeyVFJHVFINEIVXGU-SFHVURJKSA-N
MW428.49 g/mol
LogP0.97
Rot. Bonds11

About (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 90930744) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide
PubChem CID90930744
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide
SMILESNC(=O)NC(=O)Cc1ccccc1OCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C22H28N4O5/c23-18(13-15-7-9-17(27)10-8-15)21(29)25-11-3-4-12-31-19-6-2-1-5-16(19)14-20(28)26-22(24)30/h1-2,5-10,18,27H,3-4,11-14,23H2,(H,25,29)(H3,24,26,28,30)/t18-/m0/s1
InChIKeyVFJHVFINEIVXGU-SFHVURJKSA-N
XLogP0.97
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-naphthalen-2-yloxybutyl)propanamide
CID 91386192
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2S)-2-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106236638
(2R)-2-amino-N-(3-ethoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904634
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2R)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide
CID 103796033
methyl 4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoate
CID 104904977
(2S)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide;hydrochloride
CID 119308000
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide (CID 90930744) is (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide is NC(=O)NC(=O)Cc1ccccc1OCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide?
The InChIKey is VFJHVFINEIVXGU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O5/c23-18(13-15-7-9-17(27)10-8-15)21(29)25-11-3-4-12-31-19-6-2-1-5-16(19)14-20(28)26-22(24)30/h1-2,5-10,18,27H,3-4,11-14,23H2,(H,25,29)(H3,24,26,28,30)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 428.49 g/mol, XLogP of 0.97, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 90930744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).