(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid

C14H27N3O4 — CID 61196351

IUPAC(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-3-11(2)12(13(18)19)16-14(20)15-5-4-6-17-7-9-21-10-8-17/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-,12-/m0/s1
InChIKeyYXPVLFOQCCOLOI-RYUDHWBXSA-N
MW301.39 g/mol
LogP0.51
Rot. Bonds8

About (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid (PubChem CID 61196351) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
PubChem CID61196351
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)O
InChIInChI=1S/C14H27N3O4/c1-3-11(2)12(13(18)19)16-14(20)15-5-4-6-17-7-9-21-10-8-17/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-,12-/m0/s1
InChIKeyYXPVLFOQCCOLOI-RYUDHWBXSA-N
XLogP0.51
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)butanoic acid
CID 7529272
methyl 3-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoate
CID 4221669
(2R)-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid
CID 107566142
3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
CID 61408451
methyl 4-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoate
CID 5027932
2-[butan-2-yl(3-morpholin-4-ylpropylcarbamoyl)amino]acetic acid
CID 61195973
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
1-[(E)-3-methylbut-1-enyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108911004
(2S)-2-amino-4-methyl-N-(3-morpholin-4-ylpropyl)pentanamide
CID 61148304
(2R)-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 78976341
3-methyl-2-[[4-(morpholin-4-ylmethyl)phenyl]carbamoylamino]pentanoic acid
CID 4870797

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid (CID 61196351) is (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid?
The InChIKey is YXPVLFOQCCOLOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-3-11(2)12(13(18)19)16-14(20)15-5-4-6-17-7-9-21-10-8-17/h11-12H,3-10H2,1-2H3,(H,18,19)(H2,15,16,20)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(3-morpholin-4-ylpropylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61196351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).