(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid

C20H33N5O7 — CID 101197189

IUPAC(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C20H33N5O7/c1-13-11-24(18(30)23-16(13)27)12-15(26)25(14(17(28)29)7-5-6-8-21)10-9-22-19(31)32-20(2,3)4/h11,14H,5-10,12,21H2,1-4H3,(H,22,31)(H,28,29)(H,23,27,30)/t14-/m0/s1
InChIKeyDJSBADXSLKYTJA-AWEZNQCLSA-N
MW455.51 g/mol
LogP-0.22
Rot. Bonds11

About (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid (PubChem CID 101197189) has the molecular formula C20H33N5O7 and a molecular weight of 455.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
PubChem CID101197189
Molecular FormulaC20H33N5O7
Molecular Weight455.51 g/mol
Exact Mass455.24
IUPAC Name(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid
SMILESCc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C20H33N5O7/c1-13-11-24(18(30)23-16(13)27)12-15(26)25(14(17(28)29)7-5-6-8-21)10-9-22-19(31)32-20(2,3)4/h11,14H,5-10,12,21H2,1-4H3,(H,22,31)(H,28,29)(H,23,27,30)/t14-/m0/s1
InChIKeyDJSBADXSLKYTJA-AWEZNQCLSA-N
XLogP-0.22
TPSA176.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid (CID 101197189) is (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid is Cc1cn(CC(=O)N(CCNC(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
The InChIKey is DJSBADXSLKYTJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H33N5O7/c1-13-11-24(18(30)23-16(13)27)12-15(26)25(14(17(28)29)7-5-6-8-21)10-9-22-19(31)32-20(2,3)4/h11,14H,5-10,12,21H2,1-4H3,(H,22,31)(H,28,29)(H,23,27,30)/t14-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid has a molecular weight of 455.51 g/mol, XLogP of -0.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]hexanoic acid is sourced from PubChem (CID 101197189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).