(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C18H24N2O6 — CID 22878435

IUPAC(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C18H24N2O6/c1-2-25-10-6-9-19-16(21)13(11-12-7-4-3-5-8-12)20-17(22)14-15(26-14)18(23)24/h3-5,7-8,13-15H,2,6,9-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyHYCLFKSGQDAORL-KKUMJFAQSA-N
MW364.40 g/mol
LogP0.11
Rot. Bonds11

About (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 22878435) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID22878435
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C18H24N2O6/c1-2-25-10-6-9-19-16(21)13(11-12-7-4-3-5-8-12)20-17(22)14-15(26-14)18(23)24/h3-5,7-8,13-15H,2,6,9-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,15-/m0/s1
InChIKeyHYCLFKSGQDAORL-KKUMJFAQSA-N
XLogP0.11
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
2-[benzyl-(2-phenylacetyl)amino]-N-(3-ethoxypropyl)-3-phenylpropanamide
CID 133214124
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112
N'-benzyl-N-(3-ethoxypropyl)oxamide
CID 21369938
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
3-N-[1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]-1-N,5-N-bis[(2S)-1-[2-(2-hydroxyethoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]cyclohexane-1,3,5-tricarboxamide
CID 142830946
2-[4-[2-[(3-carboxybicyclo[2.2.2]octane-2-carbonyl)amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476811
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 22878435) is (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is HYCLFKSGQDAORL-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-2-25-10-6-9-19-16(21)13(11-12-7-4-3-5-8-12)20-17(22)14-15(26-14)18(23)24/h3-5,7-8,13-15H,2,6,9-11H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 0.11, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 22878435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).