2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid

C16H29N5O7S — CID 18750014

IUPAC2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C16H29N5O7S/c1-8(22)13(18)16(28)21-10(5-6-29-2)15(27)20-9(3-4-11(17)23)14(26)19-7-12(24)25/h8-10,13,22H,3-7,18H2,1-2H3,(H2,17,23)(H,19,26)(H,20,27)(H,21,28)(H,24,25)
InChIKeyLSBIYDUHUKAXKV-UHFFFAOYSA-N
MW435.50 g/mol
LogP-3.12
Rot. Bonds14

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid (PubChem CID 18750014) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
PubChem CID18750014
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C16H29N5O7S/c1-8(22)13(18)16(28)21-10(5-6-29-2)15(27)20-9(3-4-11(17)23)14(26)19-7-12(24)25/h8-10,13,22H,3-7,18H2,1-2H3,(H2,17,23)(H,19,26)(H,20,27)(H,21,28)(H,24,25)
InChIKeyLSBIYDUHUKAXKV-UHFFFAOYSA-N
XLogP-3.12
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 5-3.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18749934
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18294056
4-[[5-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18747604
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid
CID 18746425
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 19940703
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 18312764
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18750022
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18750009
5-[[1-(carboxymethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479009
4-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18312744
2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 89062691
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19940702

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid (CID 18750014) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
The InChIKey is LSBIYDUHUKAXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-8(22)13(18)16(28)21-10(5-6-29-2)15(27)20-9(3-4-11(17)23)14(26)19-7-12(24)25/h8-10,13,22H,3-7,18H2,1-2H3,(H2,17,23)(H,19,26)(H,20,27)(H,21,28)(H,24,25).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid?
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid has a molecular weight of 435.50 g/mol, XLogP of -3.12, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetic acid is sourced from PubChem (CID 18750014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).