(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C16H25N3O6 — CID 54227791

IUPAC(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCCN(C(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccco1
InChIInChI=1S/C16H25N3O6/c1-10(2)14(18-15(22)11(17)9-13(20)21)16(23)19(6-8-24-3)12-5-4-7-25-12/h4-5,7,10-11,14H,6,8-9,17H2,1-3H3,(H,18,22)(H,20,21)/t11-,14+/m0/s1
InChIKeyQHBWPVMTCXDZOU-SMDDNHRTSA-N
MW355.39 g/mol
LogP0.20
Rot. Bonds10

About (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54227791) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID54227791
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
SMILESCOCCN(C(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccco1
InChIInChI=1S/C16H25N3O6/c1-10(2)14(18-15(22)11(17)9-13(20)21)16(23)19(6-8-24-3)12-5-4-7-25-12/h4-5,7,10-11,14H,6,8-9,17H2,1-3H3,(H,18,22)(H,20,21)/t11-,14+/m0/s1
InChIKeyQHBWPVMTCXDZOU-SMDDNHRTSA-N
XLogP0.20
TPSA135.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 54227791) is (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is COCCN(C(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)c1ccco1.
What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is QHBWPVMTCXDZOU-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-10(2)14(18-15(22)11(17)9-13(20)21)16(23)19(6-8-24-3)12-5-4-7-25-12/h4-5,7,10-11,14H,6,8-9,17H2,1-3H3,(H,18,22)(H,20,21)/t11-,14+/m0/s1.
What are the key properties of (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 355.39 g/mol, XLogP of 0.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54227791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).