(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid

C13H25N3O4 — CID 107567519

IUPAC(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NC(C)C(=O)NCC(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-5-6-10(12(18)19)16-13(20)15-9(4)11(17)14-7-8(2)3/h8-10H,5-7H2,1-4H3,(H,14,17)(H,18,19)(H2,15,16,20)/t9?,10-/m0/s1
InChIKeyXDDNBQIVJGHBJO-AXDSSHIGSA-N
MW287.36 g/mol
LogP0.70
Rot. Bonds8

About (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid

(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid (PubChem CID 107567519) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
PubChem CID107567519
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NC(C)C(=O)NCC(C)C)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-5-6-10(12(18)19)16-13(20)15-9(4)11(17)14-7-8(2)3/h8-10H,5-7H2,1-4H3,(H,14,17)(H,18,19)(H2,15,16,20)/t9?,10-/m0/s1
InChIKeyXDDNBQIVJGHBJO-AXDSSHIGSA-N
XLogP0.70
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid with MolForge

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Related Compounds

2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566458
2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 54955762
(2R)-2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107567522
(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
N-(2-methylpropyl)-2-(propan-2-ylcarbamoylamino)propanamide
CID 116657699
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylpentanoic acid
CID 61479018
(2S)-2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]pentanoic acid
CID 107566492
(2R)-2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid
CID 107566462
2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61479056
2-(methylcarbamoylamino)-N-(2-methylpropyl)propanamide
CID 116657715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid (CID 107567519) is (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NC(C)C(=O)NCC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid?
The InChIKey is XDDNBQIVJGHBJO-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-5-6-10(12(18)19)16-13(20)15-9(4)11(17)14-7-8(2)3/h8-10H,5-7H2,1-4H3,(H,14,17)(H,18,19)(H2,15,16,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid?
(2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.70, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 107567519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).