[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid

C14H20N4O6S — CID 73353253

IUPAC[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)O)C(=O)NCC(N)=O
InChIInChI=1S/C14H20N4O6S/c1-9(13(20)16-8-12(15)19)17-14(21)11(18-25(22,23)24)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H2,15,19)(H,16,20)(H,17,21)(H,22,23,24)/t9-,11-/m0/s1
InChIKeyUSFQGMOHFRMCKF-ONGXEEELSA-N
MW372.40 g/mol
LogP-1.90
Rot. Bonds9

About [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid

[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid (PubChem CID 73353253) has the molecular formula C14H20N4O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid
PubChem CID73353253
Molecular FormulaC14H20N4O6S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Name[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)O)C(=O)NCC(N)=O
InChIInChI=1S/C14H20N4O6S/c1-9(13(20)16-8-12(15)19)17-14(21)11(18-25(22,23)24)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H2,15,19)(H,16,20)(H,17,21)(H,22,23,24)/t9-,11-/m0/s1
InChIKeyUSFQGMOHFRMCKF-ONGXEEELSA-N
XLogP-1.90
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 11440760
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 71351620
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18238789
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 5487548
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanamide
CID 54361189
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238796
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71463169

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid?
The IUPAC name of [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid (CID 73353253) is [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)O)C(=O)NCC(N)=O.
What is the InChIKey of [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid?
The InChIKey is USFQGMOHFRMCKF-ONGXEEELSA-N. The full InChI is InChI=1S/C14H20N4O6S/c1-9(13(20)16-8-12(15)19)17-14(21)11(18-25(22,23)24)7-10-5-3-2-4-6-10/h2-6,9,11,18H,7-8H2,1H3,(H2,15,19)(H,16,20)(H,17,21)(H,22,23,24)/t9-,11-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid?
[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid has a molecular weight of 372.40 g/mol, XLogP of -1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]sulfamic acid is sourced from PubChem (CID 73353253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).