2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid

C12H21N3O4 — CID 106917378

IUPAC2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)N(C)CC(C)C(=O)NC)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-5-6-9(11(17)18)14-12(19)15(4)7-8(2)10(16)13-3/h5,8-9H,1,6-7H2,2-4H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyUUNWZFODLFGRRT-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.04
Rot. Bonds7

About 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid

2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid (PubChem CID 106917378) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid
PubChem CID106917378
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)N(C)CC(C)C(=O)NC)C(=O)O
InChIInChI=1S/C12H21N3O4/c1-5-6-9(11(17)18)14-12(19)15(4)7-8(2)10(16)13-3/h5,8-9H,1,6-7H2,2-4H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyUUNWZFODLFGRRT-UHFFFAOYSA-N
XLogP0.04
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917286
4-methoxy-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917206
(2R)-5-amino-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107831208
N,2-dimethyl-3-[methyl(prop-2-enoyl)amino]propanamide
CID 106915065
2-cyclopropyl-2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]acetic acid
CID 106917371
5-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanoic acid
CID 106917295
2-methyl-4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]butanoic acid
CID 106917283
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 106917229
2-methyl-3-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 106916265
(2R)-3-hydroxy-2-[[2-hydroxypropyl(methyl)carbamoyl]amino]propanoic acid
CID 80757694
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
(2S)-3-hydroxy-2-[[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
CID 55005844

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid?
The IUPAC name of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid (CID 106917378) is 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid.
What is the SMILES notation for 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid?
The canonical SMILES for 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid is C=CCC(NC(=O)N(C)CC(C)C(=O)NC)C(=O)O.
What is the InChIKey of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid?
The InChIKey is UUNWZFODLFGRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-5-6-9(11(17)18)14-12(19)15(4)7-8(2)10(16)13-3/h5,8-9H,1,6-7H2,2-4H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid?
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid has a molecular weight of 271.32 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]pent-4-enoic acid is sourced from PubChem (CID 106917378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).