(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide

C16H21N3O3 — CID 44542968

IUPAC(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide
SMILESC#Cc1ccc(CNC(=O)[C@H](COCCN)NC(C)=O)cc1
InChIInChI=1S/C16H21N3O3/c1-3-13-4-6-14(7-5-13)10-18-16(21)15(19-12(2)20)11-22-9-8-17/h1,4-7,15H,8-11,17H2,2H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyHVWMQKKQPBGZPF-HNNXBMFYSA-N
MW303.36 g/mol
LogP-0.24
Rot. Bonds8

About (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide

(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide (PubChem CID 44542968) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide
PubChem CID44542968
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide
SMILESC#Cc1ccc(CNC(=O)[C@H](COCCN)NC(C)=O)cc1
InChIInChI=1S/C16H21N3O3/c1-3-13-4-6-14(7-5-13)10-18-16(21)15(19-12(2)20)11-22-9-8-17/h1,4-7,15H,8-11,17H2,2H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyHVWMQKKQPBGZPF-HNNXBMFYSA-N
XLogP-0.24
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R)-2-acetamido-N-[[4-(aminomethyl)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 45486412
(2R)-2-acetamido-N-benzyl-3-prop-2-ynoxypropanamide
CID 44543282
(2S)-2-acetamido-3-methoxy-N-[[4-(2-trimethylsilylethynyl)phenyl]methyl]propanamide
CID 45486472
(2S)-2-acetamido-3-(2-azidoethoxy)-N-benzylpropanamide
CID 44543285
(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
(2R)-2-acetamido-N-benzyl-3-(trideuteriomethoxy)propanamide
CID 45110082
(2R)-2-acetamido-N-[(3,4-dichlorophenyl)methyl]-3-methoxypropanamide
CID 46179903
2-acetamido-N-benzyl-4-phenylmethoxybutanamide
CID 123170982
2-acetamido-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-3-[4-(2-oxopropanoyl)phenyl]propanamide
CID 170967389
2-acetamido-N-[[4-[[[(2S)-2,4-diaminobutanoyl]amino]methyl]phenyl]methyl]pentanediamide
CID 58991301
(2R)-2-acetamido-N-benzyl-3-ethoxypropanamide;(2R)-2-acetamido-N-benzyl-3-methoxypropanamide;(2R)-2-acetamido-3-methoxy-N-[(3-methylphenyl)methyl]propanamide;(2R)-2-acetamido-3-methoxy-N-[(4-methylphenyl)methyl]propanamide;methane
CID 160768830
(2R)-2-acetamido-N-[[4-[(3-fluoroanilino)methyl]phenyl]methyl]-3-methoxypropanamide
CID 44538367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide (CID 44542968) is (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide is C#Cc1ccc(CNC(=O)[C@H](COCCN)NC(C)=O)cc1.
What is the InChIKey of (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide?
The InChIKey is HVWMQKKQPBGZPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-13-4-6-14(7-5-13)10-18-16(21)15(19-12(2)20)11-22-9-8-17/h1,4-7,15H,8-11,17H2,2H3,(H,18,21)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide?
(2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide has a molecular weight of 303.36 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-(2-aminoethoxy)-N-[(4-ethynylphenyl)methyl]propanamide is sourced from PubChem (CID 44542968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).