(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid

C19H28N4O5 — CID 14996791

IUPAC(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid
SMILESCN(CCN(C)C(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N4O5/c1-21(8-9-22(2)19(27)23-10-12-28-13-11-23)18(26)20-16(17(24)25)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,20,26)(H,24,25)/t16-/m0/s1
InChIKeyYYHFITXMQGUHGH-INIZCTEOSA-N
MW392.46 g/mol
LogP0.71
Rot. Bonds7

About (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid (PubChem CID 14996791) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid
PubChem CID14996791
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid
SMILESCN(CCN(C)C(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N4O5/c1-21(8-9-22(2)19(27)23-10-12-28-13-11-23)18(26)20-16(17(24)25)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,20,26)(H,24,25)/t16-/m0/s1
InChIKeyYYHFITXMQGUHGH-INIZCTEOSA-N
XLogP0.71
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 22858674
(2R)-2-[[methyl(propyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902324
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
(2S)-2-[[(2R)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]amino]propanoic acid
CID 15172733
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 110347212
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
(2R)-2-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 104902445
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
(2R)-2-(dimethylamino)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-3-phenylpropanamide
CID 95302963
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
benzyl (2S)-2-[methyl-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamoyl]oxy-3-phenylpropanoate
CID 18639020

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid (CID 14996791) is (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid is CN(CCN(C)C(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid?
The InChIKey is YYHFITXMQGUHGH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-21(8-9-22(2)19(27)23-10-12-28-13-11-23)18(26)20-16(17(24)25)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,20,26)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid has a molecular weight of 392.46 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 14996791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).