(4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C21H34N4O10 — CID 23645145

IUPAC(4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)O
InChIInChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/m0/s1
InChIKeyAXTKTZHLZLOIIO-XSOGSSMESA-N
MW502.52 g/mol
LogP-2.09
Rot. Bonds16

About (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23645145) has the molecular formula C21H34N4O10 and a molecular weight of 502.52 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID23645145
Molecular FormulaC21H34N4O10
Molecular Weight502.52 g/mol
Exact Mass502.23
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)O
InChIInChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/m0/s1
InChIKeyAXTKTZHLZLOIIO-XSOGSSMESA-N
XLogP-2.09
TPSA228.30 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 5-2.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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Ac-Asp-Pro-Glu-Thr-Gly-Glu-Leu-OH
CID 134141818
Ieevd
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Ac-IEPD-CHO
CID 44310132
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Melan-A/MART-1 analog
CID 446463
H-Asp-Glu-Val-Asp-al
CID 9847059

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23645145) is (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)O.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is AXTKTZHLZLOIIO-XSOGSSMESA-N. The full InChI is InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 502.52 g/mol, XLogP of -2.09, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23645145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).