3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid

C18H27N3O4 — CID 4870797

IUPAC3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(CN2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C18H27N3O4/c1-3-13(2)16(17(22)23)20-18(24)19-15-6-4-14(5-7-15)12-21-8-10-25-11-9-21/h4-7,13,16H,3,8-12H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeySHWXJAGRESAUDQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.14
Rot. Bonds7

About 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid

3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 4870797) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID4870797
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)Nc1ccc(CN2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C18H27N3O4/c1-3-13(2)16(17(22)23)20-18(24)19-15-6-4-14(5-7-15)12-21-8-10-25-11-9-21/h4-7,13,16H,3,8-12H2,1-2H3,(H,22,23)(H2,19,20,24)
InChIKeySHWXJAGRESAUDQ-UHFFFAOYSA-N
XLogP2.14
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
1-(4-butylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149107
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
1-[4-(morpholin-4-ylmethyl)phenyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 72868222
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylpentanoic acid
CID 5192686
4-butan-2-yloxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2940925
2-methyl-3-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 79203852
(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 61196351
(2S)-2-amino-4-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pentanamide
CID 119832107
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid (CID 4870797) is 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid is CCC(C)C(NC(=O)Nc1ccc(CN2CCOCC2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is SHWXJAGRESAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-13(2)16(17(22)23)20-18(24)19-15-6-4-14(5-7-15)12-21-8-10-25-11-9-21/h4-7,13,16H,3,8-12H2,1-2H3,(H,22,23)(H2,19,20,24).
What are the key properties of 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid?
3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 349.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 4870797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).