(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C19H28N4O5 — CID 11440760

IUPAC(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N4O5/c1-11(2)16(20)18(26)22-12(3)17(25)21-10-15(24)23-14(19(27)28)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,20H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,14-,16-/m0/s1
InChIKeyLVSFMQKRECAICM-NOLJZWGESA-N
MW392.46 g/mol
LogP-0.60
Rot. Bonds10

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 11440760) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID11440760
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H28N4O5/c1-11(2)16(20)18(26)22-12(3)17(25)21-10-15(24)23-14(19(27)28)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,20H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,14-,16-/m0/s1
InChIKeyLVSFMQKRECAICM-NOLJZWGESA-N
XLogP-0.60
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18254638
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18235515
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 18310393
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 18235458
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18502355
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18747965
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11582709
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22705435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 11440760) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is LVSFMQKRECAICM-NOLJZWGESA-N. The full InChI is InChI=1S/C19H28N4O5/c1-11(2)16(20)18(26)22-12(3)17(25)21-10-15(24)23-14(19(27)28)9-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,20H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 392.46 g/mol, XLogP of -0.60, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11440760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).