2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C20H30N4O5 — CID 18237942

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NCC(=O)O
InChIInChI=1S/C20H30N4O5/c1-12(2)9-15(19(28)22-11-17(25)26)24-20(29)16(23-18(27)13(3)21)10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)
InChIKeyMCHSUDDAPPDDFD-UHFFFAOYSA-N
MW406.48 g/mol
LogP-0.21
Rot. Bonds11

About 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 18237942) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID18237942
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NCC(=O)O
InChIInChI=1S/C20H30N4O5/c1-12(2)9-15(19(28)22-11-17(25)26)24-20(29)16(23-18(27)13(3)21)10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26)
InChIKeyMCHSUDDAPPDDFD-UHFFFAOYSA-N
XLogP-0.21
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18299744
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18299804
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238796
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463173
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18258741
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
(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-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18239593
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 18237827
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 18237942) is 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(C)N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is MCHSUDDAPPDDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-12(2)9-15(19(28)22-11-17(25)26)24-20(29)16(23-18(27)13(3)21)10-14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11,21H2,1-3H3,(H,22,28)(H,23,27)(H,24,29)(H,25,26).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 406.48 g/mol, XLogP of -0.21, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18237942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).