(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid

C18H33N3O7 — CID 13371875

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H33N3O7/c1-10(16(25)26)20-15(24)12(9-27-17(2,3)4)21-14(23)11(19)8-13(22)28-18(5,6)7/h10-12H,8-9,19H2,1-7H3,(H,20,24)(H,21,23)(H,25,26)/t10-,11-,12-/m0/s1
InChIKeySDIRMUALBLWYMQ-SRVKXCTJSA-N
MW403.48 g/mol
LogP-0.07
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid (PubChem CID 13371875) has the molecular formula C18H33N3O7 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
PubChem CID13371875
Molecular FormulaC18H33N3O7
Molecular Weight403.48 g/mol
Exact Mass403.23
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H33N3O7/c1-10(16(25)26)20-15(24)12(9-27-17(2,3)4)21-14(23)11(19)8-13(22)28-18(5,6)7/h10-12H,8-9,19H2,1-7H3,(H,20,24)(H,21,23)(H,25,26)/t10-,11-,12-/m0/s1
InChIKeySDIRMUALBLWYMQ-SRVKXCTJSA-N
XLogP-0.07
TPSA157.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 56659222
Aspartylthreonine
CID 64896714
(3S)-3-amino-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 12968427
H-Asp-Ser(tBu)-OMe
CID 15790349
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]butanoic acid
CID 22823990
(3S)-3-amino-4-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22872785
Methyl L-alpha-aspartyl-L-threoninate
CID 22872786
Boc-Asp-Asp-Asp-OH
CID 44271620
l-Aspartyl-l-alanine methyl ester
CID 44382885
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 44382955
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 44384024
H-Ala-Thr-Asp-Val-OH
CID 51349853

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid (CID 13371875) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
The InChIKey is SDIRMUALBLWYMQ-SRVKXCTJSA-N. The full InChI is InChI=1S/C18H33N3O7/c1-10(16(25)26)20-15(24)12(9-27-17(2,3)4)21-14(23)11(19)8-13(22)28-18(5,6)7/h10-12H,8-9,19H2,1-7H3,(H,20,24)(H,21,23)(H,25,26)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid has a molecular weight of 403.48 g/mol, XLogP of -0.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]propanoic acid is sourced from PubChem (CID 13371875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).