3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

C19H36N4O5 — CID 162674551

IUPAC3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C19H36N4O5/c1-7-12(6)16(18(27)21-9-8-13(24)25)23-19(28)15(11(4)5)22-17(26)14(20)10(2)3/h10-12,14-16H,7-9,20H2,1-6H3,(H,21,27)(H,22,26)(H,23,28)(H,24,25)/t12-,14-,15-,16-/m0/s1
InChIKeyAGPPKSCTQHOUQS-TUUVXOQKSA-N
MW400.52 g/mol
LogP0.23
Rot. Bonds12

About 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid

3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 162674551) has the molecular formula C19H36N4O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID162674551
Molecular FormulaC19H36N4O5
Molecular Weight400.52 g/mol
Exact Mass400.27
IUPAC Name3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)NCCC(=O)O
InChIInChI=1S/C19H36N4O5/c1-7-12(6)16(18(27)21-9-8-13(24)25)23-19(28)15(11(4)5)22-17(26)14(20)10(2)3/h10-12,14-16H,7-9,20H2,1-6H3,(H,21,27)(H,22,26)(H,23,28)(H,24,25)/t12-,14-,15-,16-/m0/s1
InChIKeyAGPPKSCTQHOUQS-TUUVXOQKSA-N
XLogP0.23
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22702445
3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]propanoic acid
CID 170549773
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18232401
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
4-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 22702159
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18293796
2-[[2-[[2-[2-[(2-amino-3-methylbutanoyl)amino]propanoylamino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 19967762
4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 145456176
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18492419
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]acetic acid
CID 18745284

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid (CID 162674551) is 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is AGPPKSCTQHOUQS-TUUVXOQKSA-N. The full InChI is InChI=1S/C19H36N4O5/c1-7-12(6)16(18(27)21-9-8-13(24)25)23-19(28)15(11(4)5)22-17(26)14(20)10(2)3/h10-12,14-16H,7-9,20H2,1-6H3,(H,21,27)(H,22,26)(H,23,28)(H,24,25)/t12-,14-,15-,16-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid?
3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 400.52 g/mol, XLogP of 0.23, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 162674551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).