(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C20H30N4O5 — CID 145457239

IUPAC(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C20H30N4O5/c1-3-12(2)17(19(27)23-15(20(28)29)9-10-16(22)25)24-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,14-,15-,17-/m0/s1
InChIKeyMIICYIIBVYQNKE-QEWYBTABSA-N
MW406.48 g/mol
LogP-0.08
Rot. Bonds12

About (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 145457239) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID145457239
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C20H30N4O5/c1-3-12(2)17(19(27)23-15(20(28)29)9-10-16(22)25)24-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,14-,15-,17-/m0/s1
InChIKeyMIICYIIBVYQNKE-QEWYBTABSA-N
XLogP-0.08
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18480622
5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19953629
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoic acid
CID 19953669
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18480570
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18750473
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 19952667
acetic acid;(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 155977650
5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 19954958
5-amino-2-[[6-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 19953808
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 18223163
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145458621

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 145457239) is (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is MIICYIIBVYQNKE-QEWYBTABSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-3-12(2)17(19(27)23-15(20(28)29)9-10-16(22)25)24-18(26)14(21)11-13-7-5-4-6-8-13/h4-8,12,14-15,17H,3,9-11,21H2,1-2H3,(H2,22,25)(H,23,27)(H,24,26)(H,28,29)/t12-,14-,15-,17-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 406.48 g/mol, XLogP of -0.08, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145457239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).