(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid

C22H33N3O5 — CID 118673135

IUPAC(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)O
InChIInChI=1S/C22H33N3O5/c1-16(2)14-19(22(28)29)24-21(27)18(9-8-17-6-4-3-5-7-17)23-20(26)15-25-10-12-30-13-11-25/h3-7,16,18-19H,8-15H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyWKTVUOBKTNVUSS-OALUTQOASA-N
MW419.52 g/mol
LogP1.05
Rot. Bonds11

About (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid (PubChem CID 118673135) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
PubChem CID118673135
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)O
InChIInChI=1S/C22H33N3O5/c1-16(2)14-19(22(28)29)24-21(27)18(9-8-17-6-4-3-5-7-17)23-20(26)15-25-10-12-30-13-11-25/h3-7,16,18-19H,8-15H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1
InChIKeyWKTVUOBKTNVUSS-OALUTQOASA-N
XLogP1.05
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 163774011
(2S)-N-[(2S)-1-[[(2S,4S)-1-iodo-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 90092565
2-[[4-methyl-2-[[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]methyl]pentanoyl]amino]-3-phenylpropanoic acid
CID 134372194
(2S)-2-[[(2R,5S)-2-(2-methylpropyl)-5-[(2-morpholin-4-ylacetyl)amino]-4-oxo-7-phenylheptanoyl]amino]-3-phenylpropanoic acid
CID 86296152
4-methyl-N-[(2S)-1-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 145326126
(2S)-4-methyl-N-[(2R)-1-[[(2R)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138666035
(2S)-N-[(2S)-1-[[(4R)-1,2-dihydroxy-2,6-dimethyl-3-oxoheptan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138666689
(2R)-4-methyl-N-[(2R)-1-[[(2R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 118704870
(2S)-4-methyl-N-[(2S)-1-[[(2R)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 121456422
4-methyl-N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 163657390
(2S)-4-methyl-N-[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 118703406
4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 122444973

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid (CID 118673135) is (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid?
The InChIKey is WKTVUOBKTNVUSS-OALUTQOASA-N. The full InChI is InChI=1S/C22H33N3O5/c1-16(2)14-19(22(28)29)24-21(27)18(9-8-17-6-4-3-5-7-17)23-20(26)15-25-10-12-30-13-11-25/h3-7,16,18-19H,8-15H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid has a molecular weight of 419.52 g/mol, XLogP of 1.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoic acid is sourced from PubChem (CID 118673135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).