(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide

C21H33ClN4O5 — CID 134219529

IUPAC(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)OCc1ccc(Cl)cc1)C(C)O
InChIInChI=1S/C21H33ClN4O5/c1-12(2)19(28)16(10-24)25-21(30)18(13(3)27)26-20(29)17(8-9-23)31-11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18,27H,8-11,23-24H2,1-3H3,(H,25,30)(H,26,29)/t13?,16-,17-,18-/m0/s1
InChIKeyXAQWIXCHRQABAN-VOZUREBFSA-N
MW456.97 g/mol
LogP0.11
Rot. Bonds13

About (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide

(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide (PubChem CID 134219529) has the molecular formula C21H33ClN4O5 and a molecular weight of 456.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
PubChem CID134219529
Molecular FormulaC21H33ClN4O5
Molecular Weight456.97 g/mol
Exact Mass456.21
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
SMILESCC(C)C(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)OCc1ccc(Cl)cc1)C(C)O
InChIInChI=1S/C21H33ClN4O5/c1-12(2)19(28)16(10-24)25-21(30)18(13(3)27)26-20(29)17(8-9-23)31-11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18,27H,8-11,23-24H2,1-3H3,(H,25,30)(H,26,29)/t13?,16-,17-,18-/m0/s1
InChIKeyXAQWIXCHRQABAN-VOZUREBFSA-N
XLogP0.11
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide with MolForge

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Related Compounds

(2S,5S)-6-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(4-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxohexanamide
CID 147640199
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-5-[(3-chlorophenyl)methoxy]-2-(1-hydroxyethyl)-4-oxoheptanamide
CID 157109790
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]-3-hydroxybutanamide
CID 134219531
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
(2S)-2-[[4-amino-2-(2-chlorophenyl)butanoyl]amino]-N-[(2S)-1-amino-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219603
2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
CID 134219365
(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
CID 134219614
(2S)-2-[[(2S)-2-[(4-chlorophenyl)methoxy]-4-methylpentanoyl]amino]-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 70122671
(2S)-7-amino-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-2-(1-hydroxyethyl)-4-oxo-5-(thiophen-3-ylmethyl)heptanamide
CID 157346241
2-[[4-amino-2-[(2-chlorophenyl)carbamoylamino]butanoyl]amino]-N-[4-amino-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxybutanamide
CID 71164756
(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175902010
1-[(4-chlorophenyl)methoxy]ethanol
CID 134444684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide (CID 134219529) is (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide is CC(C)C(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@H](CCN)OCc1ccc(Cl)cc1)C(C)O.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide?
The InChIKey is XAQWIXCHRQABAN-VOZUREBFSA-N. The full InChI is InChI=1S/C21H33ClN4O5/c1-12(2)19(28)16(10-24)25-21(30)18(13(3)27)26-20(29)17(8-9-23)31-11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18,27H,8-11,23-24H2,1-3H3,(H,25,30)(H,26,29)/t13?,16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide?
(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide has a molecular weight of 456.97 g/mol, XLogP of 0.11, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide is sourced from PubChem (CID 134219529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).