(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

C21H32N4O5 — CID 10180447

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCCCC[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N4O5/c1-3-4-10-16(24-18(26)11-12-22)20(28)23-14(2)19(27)25-17(21(29)30)13-15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13,22H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)/t14-,16-,17-/m0/s1
InChIKeyLAZKGOJBTWGWRZ-XIRDDKMYSA-N
MW420.51 g/mol
LogP0.33
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10180447) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID10180447
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCCCC[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N4O5/c1-3-4-10-16(24-18(26)11-12-22)20(28)23-14(2)19(27)25-17(21(29)30)13-15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13,22H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)/t14-,16-,17-/m0/s1
InChIKeyLAZKGOJBTWGWRZ-XIRDDKMYSA-N
XLogP0.33
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 11434614
2-[[6-amino-2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18745329
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18741520
(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 88726591
2-[(5-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid
CID 82012634
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 6992494
(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 46241151
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 10180447) is (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is CCCC[C@H](NC(=O)CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is LAZKGOJBTWGWRZ-XIRDDKMYSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-3-4-10-16(24-18(26)11-12-22)20(28)23-14(2)19(27)25-17(21(29)30)13-15-8-6-5-7-9-15/h5-9,14,16-17H,3-4,10-13,22H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)(H,29,30)/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 420.51 g/mol, XLogP of 0.33, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10180447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).