(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C21H32N4O5 — CID 175809677

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C21H32N4O5/c1-12(2)10-17(21(29)30)25-20(28)16(11-15-8-6-5-7-9-15)24-19(27)14(4)23-18(26)13(3)22/h5-9,12-14,16-17H,10-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t13-,14-,16-,17-/m0/s1
InChIKeyDZQZDNVZFPJKBJ-OTRWWLKZSA-N
MW420.51 g/mol
LogP0.18
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 175809677) has the molecular formula C21H32N4O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID175809677
Molecular FormulaC21H32N4O5
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C21H32N4O5/c1-12(2)10-17(21(29)30)25-20(28)16(11-15-8-6-5-7-9-15)24-19(27)14(4)23-18(26)13(3)22/h5-9,12-14,16-17H,10-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t13-,14-,16-,17-/m0/s1
InChIKeyDZQZDNVZFPJKBJ-OTRWWLKZSA-N
XLogP0.18
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
2-[[2-[[2-(2-aminopropanoylamino)-5-(diaminomethylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 118551231
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18237940
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145459014
2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18218568
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18750487
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10033634

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 175809677) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DZQZDNVZFPJKBJ-OTRWWLKZSA-N. The full InChI is InChI=1S/C21H32N4O5/c1-12(2)10-17(21(29)30)25-20(28)16(11-15-8-6-5-7-9-15)24-19(27)14(4)23-18(26)13(3)22/h5-9,12-14,16-17H,10-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t13-,14-,16-,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 420.51 g/mol, XLogP of 0.18, 11 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-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 175809677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).