(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C22H36N4O9 — CID 23645144

IUPAC(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12?,14-,15-,18-,19-/m0/s1
InChIKeyKYUFGGNCJRWMDN-XYJYKQBFSA-N
MW500.55 g/mol
LogP-0.81
Rot. Bonds16

About (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23645144) has the molecular formula C22H36N4O9 and a molecular weight of 500.55 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID23645144
Molecular FormulaC22H36N4O9
Molecular Weight500.55 g/mol
Exact Mass500.25
IUPAC Name(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12?,14-,15-,18-,19-/m0/s1
InChIKeyKYUFGGNCJRWMDN-XYJYKQBFSA-N
XLogP-0.81
TPSA208.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Ac-DEVD-CHO
CID 644345
Ac-VDVAD-CHO
CID 9850347
Ac-IETD-CHO
CID 11466200
Ac-VEID-CHO
CID 15487887
Epitalon
CID 219042
Glutamyl-aspartyl-leucine
CID 444128
Ieevd
CID 124221782
Ac-IEPD-CHO
CID 44310132
N-acetyl-Asp-Glu-Val-Asp-CHO
CID 101009379
H-Asp-Glu-Val-Asp-al
CID 9847059
(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylpentanamido]butanoic acid
CID 23645145
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-carboxy-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 71306461

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 23645144) is (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is KYUFGGNCJRWMDN-XYJYKQBFSA-N. The full InChI is InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12?,14-,15-,18-,19-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 500.55 g/mol, XLogP of -0.81, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23645144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).