2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide

C18H28ClN3O3 — CID 142112091

IUPAC2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
SMILESCC(C)CNCC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CCl
InChIInChI=1S/C18H28ClN3O3/c1-13(2)10-20-11-16(23)15(8-14-6-4-3-5-7-14)22-18(25)12-21-17(24)9-19/h3-7,13,15-16,20,23H,8-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKBCOPAAONYSQRU-UHFFFAOYSA-N
MW369.89 g/mol
LogP0.68
Rot. Bonds11

About 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide

2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide (PubChem CID 142112091) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
PubChem CID142112091
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Name2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide
SMILESCC(C)CNCC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CCl
InChIInChI=1S/C18H28ClN3O3/c1-13(2)10-20-11-16(23)15(8-14-6-4-3-5-7-14)22-18(25)12-21-17(24)9-19/h3-7,13,15-16,20,23H,8-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyKBCOPAAONYSQRU-UHFFFAOYSA-N
XLogP0.68
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino]-1-phenylethanone
CID 118243405
[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
CID 138631491
[4-(carboxyamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 19070976
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
3-[(2-chloroacetyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 12945691
N-[4-(ethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 143203130
[(2S,3R)-3-hydroxy-4-(3-methoxypropylamino)-1-phenylbutan-2-yl]carbamic acid
CID 68608817
[(2S,3S)-3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69439631
(2S)-N-[(3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]butanamide
CID 57098350
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413
[(2S,3S)-4-(3,3-dimethylbutylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 70144987
(2S)-2-hydroxy-N-[(2S,3S)-3-hydroxy-4-[[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]-3-methylbutanamide
CID 167012092

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide (CID 142112091) is 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide is CC(C)CNCC(O)C(Cc1ccccc1)NC(=O)CNC(=O)CCl.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide?
The InChIKey is KBCOPAAONYSQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O3/c1-13(2)10-20-11-16(23)15(8-14-6-4-3-5-7-14)22-18(25)12-21-17(24)9-19/h3-7,13,15-16,20,23H,8-12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide?
2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide has a molecular weight of 369.89 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-N-[3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 142112091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).