(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C17H30N4O9 — CID 134608659

IUPAC(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCOCCOCCOCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N4O9/c1-10(19-14(23)9-30-7-6-29-5-4-28-3)15(24)20-11(2)16(25)21-12(17(26)27)8-13(18)22/h10-12H,4-9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)/t10-,11-,12-/m0/s1
InChIKeyIRIQBZATDKGYGD-SRVKXCTJSA-N
MW434.45 g/mol
LogP-2.88
Rot. Bonds16

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 134608659) has the molecular formula C17H30N4O9 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID134608659
Molecular FormulaC17H30N4O9
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
SMILESCOCCOCCOCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C17H30N4O9/c1-10(19-14(23)9-30-7-6-29-5-4-28-3)15(24)20-11(2)16(25)21-12(17(26)27)8-13(18)22/h10-12H,4-9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)/t10-,11-,12-/m0/s1
InChIKeyIRIQBZATDKGYGD-SRVKXCTJSA-N
XLogP-2.88
TPSA195.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-2.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R)-2-[[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]propanoyl]amino]propanamide
CID 118895063
3-[2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 175290245
4-amino-2-[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 22652083
(2S)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175735498
(2R)-4-amino-2-[(2-ethoxyacetyl)amino]-4-oxobutanoic acid
CID 28778474
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
(2R)-4-amino-2-(2-methoxypropanoylamino)-4-oxobutanoic acid
CID 107821565
4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 55080631
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
(2R)-4-amino-2-[(2-amino-4-methoxybutanoyl)amino]-4-oxobutanoic acid
CID 107824480
4-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18485124
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 134608659) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is COCCOCCOCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is IRIQBZATDKGYGD-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H30N4O9/c1-10(19-14(23)9-30-7-6-29-5-4-28-3)15(24)20-11(2)16(25)21-12(17(26)27)8-13(18)22/h10-12H,4-9H2,1-3H3,(H2,18,22)(H,19,23)(H,20,24)(H,21,25)(H,26,27)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 434.45 g/mol, XLogP of -2.88, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134608659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).