[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C15H30N3O8PS — CID 137478921

IUPAC[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOP(=O)(CC(=O)NCCSC[C@@H](NC(=O)O)C(=O)N[C@@H](C)CO)OCC
InChIInChI=1S/C15H30N3O8PS/c1-4-25-27(24,26-5-2)9-13(20)16-6-7-28-10-12(18-15(22)23)14(21)17-11(3)8-19/h11-12,18-19H,4-10H2,1-3H3,(H,16,20)(H,17,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyRHIYKQQQXXBOHB-NWDGAFQWSA-N
MW443.46 g/mol
LogP0.24
Rot. Bonds15

About [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 137478921) has the molecular formula C15H30N3O8PS and a molecular weight of 443.46 g/mol. Its IUPAC name is [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
PubChem CID137478921
Molecular FormulaC15H30N3O8PS
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
SMILESCCOP(=O)(CC(=O)NCCSC[C@@H](NC(=O)O)C(=O)N[C@@H](C)CO)OCC
InChIInChI=1S/C15H30N3O8PS/c1-4-25-27(24,26-5-2)9-13(20)16-6-7-28-10-12(18-15(22)23)14(21)17-11(3)8-19/h11-12,18-19H,4-10H2,1-3H3,(H,16,20)(H,17,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyRHIYKQQQXXBOHB-NWDGAFQWSA-N
XLogP0.24
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 137478921) is [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CCOP(=O)(CC(=O)NCCSC[C@@H](NC(=O)O)C(=O)N[C@@H](C)CO)OCC.
What is the InChIKey of [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is RHIYKQQQXXBOHB-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H30N3O8PS/c1-4-25-27(24,26-5-2)9-13(20)16-6-7-28-10-12(18-15(22)23)14(21)17-11(3)8-19/h11-12,18-19H,4-10H2,1-3H3,(H,16,20)(H,17,21)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 443.46 g/mol, XLogP of 0.24, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-[(2-diethoxyphosphorylacetyl)amino]ethylsulfanyl]-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 137478921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).