2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid

C13H21N3O7 — CID 46863223

IUPAC2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=O)O
InChIInChI=1S/C13H21N3O7/c1-7(2)4-8(11(19)15-6-10(18)23-3)16-9(17)5-14-12(20)13(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)(H,15,19)(H,16,17)(H,21,22)/t8-/m0/s1
InChIKeyCPTWVDRQEBOVLH-QMMMGPOBSA-N
MW331.33 g/mol
LogP-1.99
Rot. Bonds8

About 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid

2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid (PubChem CID 46863223) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
PubChem CID46863223
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid
SMILESCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=O)O
InChIInChI=1S/C13H21N3O7/c1-7(2)4-8(11(19)15-6-10(18)23-3)16-9(17)5-14-12(20)13(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)(H,15,19)(H,16,17)(H,21,22)/t8-/m0/s1
InChIKeyCPTWVDRQEBOVLH-QMMMGPOBSA-N
XLogP-1.99
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 142329693
methyl 2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetate
CID 43431214
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
methyl 2-[[2-[(2-ethylphenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
CID 22210280
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183537
(2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-4-methylpentanoic acid
CID 61183372
methyl 2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetate
CID 166903673
(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 175756908
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18488834
2-[(2-aminoacetyl)amino]-N-(2-hydrazinyl-2-oxoethyl)-4-methylpentanamide
CID 178118398
2-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]oxyacetic acid
CID 71454254
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18488822

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid (CID 46863223) is 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid is COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)C(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid?
The InChIKey is CPTWVDRQEBOVLH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21N3O7/c1-7(2)4-8(11(19)15-6-10(18)23-3)16-9(17)5-14-12(20)13(21)22/h7-8H,4-6H2,1-3H3,(H,14,20)(H,15,19)(H,16,17)(H,21,22)/t8-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid?
2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid has a molecular weight of 331.33 g/mol, XLogP of -1.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 46863223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).