(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid

C18H26BN3O8 — CID 177246823

IUPAC(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
SMILESCN(C(=O)CCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)c1cccc(B(O)O)c1
InChIInChI=1S/C18H26BN3O8/c1-22(13-6-2-5-12(11-13)19(29)30)15(23)8-3-7-14(17(26)27)21-18(28)20-10-4-9-16(24)25/h2,5-6,11,14,29-30H,3-4,7-10H2,1H3,(H,24,25)(H,26,27)(H2,20,21,28)/t14-/m0/s1
InChIKeyKSPHMTGEYNFXOL-AWEZNQCLSA-N
MW423.23 g/mol
LogP-0.88
Rot. Bonds12

About (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid

(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid (PubChem CID 177246823) has the molecular formula C18H26BN3O8 and a molecular weight of 423.23 g/mol. Its IUPAC name is (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
PubChem CID177246823
Molecular FormulaC18H26BN3O8
Molecular Weight423.23 g/mol
Exact Mass423.18
IUPAC Name(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
SMILESCN(C(=O)CCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)c1cccc(B(O)O)c1
InChIInChI=1S/C18H26BN3O8/c1-22(13-6-2-5-12(11-13)19(29)30)15(23)8-3-7-14(17(26)27)21-18(28)20-10-4-9-16(24)25/h2,5-6,11,14,29-30H,3-4,7-10H2,1H3,(H,24,25)(H,26,27)(H2,20,21,28)/t14-/m0/s1
InChIKeyKSPHMTGEYNFXOL-AWEZNQCLSA-N
XLogP-0.88
TPSA176.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.23
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-[(5-borono-4-fluoro-2-pyridinyl)-methylamino]-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid
CID 177246829
(2S)-2-[[(1S)-5-[(6-borono-4-fluoroquinolin-2-yl)-methylamino]-1-carboxy-5-oxopentyl]carbamoylamino]pentanedioic acid
CID 177246775
(2S)-6-[(6-boronoquinolin-2-yl)-methylamino]-2-formamido-6-oxohexanoic acid
CID 177246833
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
CID 161121037

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
The IUPAC name of (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid (CID 177246823) is (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid.
What is the SMILES notation for (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
The canonical SMILES for (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid is CN(C(=O)CCC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)c1cccc(B(O)O)c1.
What is the InChIKey of (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
The InChIKey is KSPHMTGEYNFXOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26BN3O8/c1-22(13-6-2-5-12(11-13)19(29)30)15(23)8-3-7-14(17(26)27)21-18(28)20-10-4-9-16(24)25/h2,5-6,11,14,29-30H,3-4,7-10H2,1H3,(H,24,25)(H,26,27)(H2,20,21,28)/t14-/m0/s1.
What are the key properties of (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid?
(2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid has a molecular weight of 423.23 g/mol, XLogP of -0.88, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(3-borono-N-methylanilino)-2-(3-carboxypropylcarbamoylamino)-6-oxohexanoic acid is sourced from PubChem (CID 177246823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).