(2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide

C17H26ClN3O3 — CID 58754291

IUPAC(2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide
SMILESCCNC(=O)C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H26ClN3O3/c1-4-20-17(24)15(22)13(21-16(23)14(19)10(2)3)9-11-5-7-12(18)8-6-11/h5-8,10,13-15,22H,4,9,19H2,1-3H3,(H,20,24)(H,21,23)/t13-,14-,15?/m0/s1
InChIKeyKPRVYHGBOMCBAC-ZYOSVBKOSA-N
MW355.87 g/mol
LogP0.85
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 58754291) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide
PubChem CID58754291
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name(2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide
SMILESCCNC(=O)C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C17H26ClN3O3/c1-4-20-17(24)15(22)13(21-16(23)14(19)10(2)3)9-11-5-7-12(18)8-6-11/h5-8,10,13-15,22H,4,9,19H2,1-3H3,(H,20,24)(H,21,23)/t13-,14-,15?/m0/s1
InChIKeyKPRVYHGBOMCBAC-ZYOSVBKOSA-N
XLogP0.85
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide (CID 58754291) is (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide is CCNC(=O)C(O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide?
The InChIKey is KPRVYHGBOMCBAC-ZYOSVBKOSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-4-20-17(24)15(22)13(21-16(23)14(19)10(2)3)9-11-5-7-12(18)8-6-11/h5-8,10,13-15,22H,4,9,19H2,1-3H3,(H,20,24)(H,21,23)/t13-,14-,15?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 355.87 g/mol, XLogP of 0.85, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-(4-chlorophenyl)-4-(ethylamino)-3-hydroxy-4-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 58754291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).