(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid

C19H24Cl2N4O5 — CID 173475167

IUPAC(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H24Cl2N4O5/c1-9(2)16(18(29)30)25-17(28)10(3)7-14(26)23-19(22)24-15(27)8-11-12(20)5-4-6-13(11)21/h4-6,9-10,16H,7-8H2,1-3H3,(H,25,28)(H,29,30)(H3,22,23,24,26,27)/t10-,16+/m1/s1
InChIKeyKDTBGNQWRCDEKK-HWPZZCPQSA-N
MW459.33 g/mol
LogP1.95
Rot. Bonds8

About (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 173475167) has the molecular formula C19H24Cl2N4O5 and a molecular weight of 459.33 g/mol. Its IUPAC name is (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID173475167
Molecular FormulaC19H24Cl2N4O5
Molecular Weight459.33 g/mol
Exact Mass458.11
IUPAC Name(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H24Cl2N4O5/c1-9(2)16(18(29)30)25-17(28)10(3)7-14(26)23-19(22)24-15(27)8-11-12(20)5-4-6-13(11)21/h4-6,9-10,16H,7-8H2,1-3H3,(H,25,28)(H,29,30)(H3,22,23,24,26,27)/t10-,16+/m1/s1
InChIKeyKDTBGNQWRCDEKK-HWPZZCPQSA-N
XLogP1.95
TPSA148.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
(2R,5R)-5-amino-N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]-6-methyl-4-oxo-2-propan-2-ylheptanamide
CID 162205665
(2S)-2-amino-N-[3-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 140563343
(2R)-2-amino-N-[4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-4-oxobutyl]-3-methylbutanamide
CID 173383152
CID 173475171
CID 173475171
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
CID 58193270
1,1,2,2-tetradeuteriopropyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 173007516
(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 58193215
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 173475167) is (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid is [H]/N=C(/NC(=O)Cc1c(Cl)cccc1Cl)NC(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KDTBGNQWRCDEKK-HWPZZCPQSA-N. The full InChI is InChI=1S/C19H24Cl2N4O5/c1-9(2)16(18(29)30)25-17(28)10(3)7-14(26)23-19(22)24-15(27)8-11-12(20)5-4-6-13(11)21/h4-6,9-10,16H,7-8H2,1-3H3,(H,25,28)(H,29,30)(H3,22,23,24,26,27)/t10-,16+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 459.33 g/mol, XLogP of 1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 173475167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).