(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid

C17H25N3O5S — CID 18609753

IUPAC(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid
SMILESCC1(C)SC(C)(C)C1NC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1
InChIInChI=1S/C17H25N3O5S/c1-16(2)15(17(3,4)26-16)19-11(21)9-20(12-6-5-7-25-12)14(24)10(18)8-13(22)23/h5-7,10,15H,8-9,18H2,1-4H3,(H,19,21)(H,22,23)/t10-/m0/s1
InChIKeyNXRZIGVDNMPBMS-JTQLQIEISA-N
MW383.47 g/mol
LogP1.20
Rot. Bonds7

About (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid (PubChem CID 18609753) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid
PubChem CID18609753
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid
SMILESCC1(C)SC(C)(C)C1NC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1
InChIInChI=1S/C17H25N3O5S/c1-16(2)15(17(3,4)26-16)19-11(21)9-20(12-6-5-7-25-12)14(24)10(18)8-13(22)23/h5-7,10,15H,8-9,18H2,1-4H3,(H,19,21)(H,22,23)/t10-/m0/s1
InChIKeyNXRZIGVDNMPBMS-JTQLQIEISA-N
XLogP1.20
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Furyl-acryloyl-glycyl-leucinamide
CID 69565047
Furyl-acryloyl-alanyl-lysine
CID 129670956
(3S)-3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609755
(3S)-3-amino-4-[[2-(2,5-dimethylcyclopentyl)oxy-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609756
(3S)-3-amino-4-[[2-(dicyclopropylmethylamino)-2-oxoethyl]-(furan-2-yl)amino]-4-oxobutanoic acid
CID 18609758
6-Amino-2-[2-[furan-2-yl(prop-2-enoyl)amino]propanoylamino]hexanoic acid
CID 20839177
2-[[2-[Furan-2-yl(prop-2-enoyl)amino]acetyl]amino]-4-methylpentanamide
CID 22713090
(3S)-3-amino-4-[[(2R)-1-[furan-2-yl(2-methoxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 54227791
2-acetamido-N-[1-[furan-2-yl(2-methylpropyl)amino]-1-oxopropan-2-yl]propanamide
CID 67176170
3-Amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
CID 67553790
2-[[(2S)-2-[furan-2-yl(prop-2-enoyl)amino]-4-methylpentanoyl]amino]acetic acid
CID 67628590
acryloyl-Leu-Gly-Pro-N(fur-2-yl)Ala-OH
CID 69761589

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid (CID 18609753) is (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid is CC1(C)SC(C)(C)C1NC(=O)CN(C(=O)[C@@H](N)CC(=O)O)c1ccco1.
What is the InChIKey of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid?
The InChIKey is NXRZIGVDNMPBMS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-16(2)15(17(3,4)26-16)19-11(21)9-20(12-6-5-7-25-12)14(24)10(18)8-13(22)23/h5-7,10,15H,8-9,18H2,1-4H3,(H,19,21)(H,22,23)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid has a molecular weight of 383.47 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[furan-2-yl-[2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18609753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).